REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2bt1_1_A DATA FIRST_RESID 3 DATA SEQUENCE AcPHIRYAFQ NDKLLLQQAS VGRLTLVNKT TILLRPMKTT TVDLGLYARP DATA SEQUENCE PEGHGLMLWG STSRPVTSHV GIIDPGYTGE LRLILQNQRR YNSTLRPSEL DATA SEQUENCE KIHLAAFRYA TPQMEEDKGP INHPQYPGDV GLDVSLPKDL ALFPHQTVSV DATA SEQUENCE TLTVPPPSIP HHRPTIFGRS GLAMQGILVK PCRWRRGGVD VSLTNFSDQT DATA SEQUENCE VFLNKYRRFC QLVYLHKHHL TSFYSPHSDA GVLGPRSLFR WAScTFEEVP DATA SEQUENCE SLAM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.639 177.584 0.091 0.000 1.274 3 A CA 0.000 52.071 52.037 0.057 0.000 0.836 3 A CB 0.000 19.032 19.000 0.054 0.000 0.831 4 c N 4.050 122.690 118.600 0.066 0.000 2.540 4 c HA 0.553 5.122 4.570 -0.001 0.000 0.377 4 c C -0.315 173.759 174.090 -0.026 0.000 1.274 4 c CA -1.059 55.249 56.329 -0.035 0.000 1.718 4 c CB -0.089 42.346 42.510 -0.125 0.000 2.391 4 c HN 0.533 nan 8.230 nan 0.000 0.565 5 P HA -0.015 nan 4.420 nan 0.000 0.198 5 P C -0.307 177.099 177.300 0.178 0.000 1.020 5 P CA 1.156 64.280 63.100 0.040 0.000 0.835 5 P CB 0.105 31.797 31.700 -0.014 0.000 0.659 6 H N -1.674 117.325 119.070 -0.118 0.000 2.759 6 H HA 0.448 5.004 4.556 -0.001 0.000 0.354 6 H C -0.487 174.738 175.328 -0.172 0.000 1.074 6 H CA -0.869 55.102 56.048 -0.129 0.000 1.226 6 H CB 1.582 31.312 29.762 -0.053 0.000 1.648 6 H HN -0.007 nan 8.280 nan 0.000 0.529 7 I N 3.650 124.073 120.570 -0.244 0.000 2.325 7 I HA 0.213 4.382 4.170 -0.001 0.000 0.291 7 I C 0.124 176.265 176.117 0.040 0.000 1.019 7 I CA -0.270 60.907 61.300 -0.205 0.000 1.302 7 I CB 0.770 38.450 38.000 -0.534 0.000 1.401 7 I HN 0.329 nan 8.210 nan 0.000 0.485 8 R N 6.324 126.904 120.500 0.133 0.000 2.254 8 R HA 0.452 4.791 4.340 -0.001 0.000 0.318 8 R C -1.171 175.295 176.300 0.278 0.000 1.031 8 R CA -0.320 55.887 56.100 0.178 0.000 0.905 8 R CB 0.900 31.260 30.300 0.101 0.000 1.050 8 R HN 0.557 nan 8.270 nan 0.000 0.456 9 Y N -0.288 120.110 120.300 0.164 0.000 2.544 9 Y HA 0.771 5.320 4.550 -0.001 0.000 0.342 9 Y C -1.519 174.491 175.900 0.184 0.000 1.062 9 Y CA -1.378 56.842 58.100 0.201 0.000 1.023 9 Y CB 1.248 39.862 38.460 0.256 0.000 1.308 9 Y HN 0.600 nan 8.280 nan 0.000 0.457 10 A N 3.299 126.217 122.820 0.163 0.000 2.322 10 A HA 0.874 5.194 4.320 -0.001 0.000 0.327 10 A C -2.085 175.784 177.584 0.476 0.000 1.134 10 A CA -0.681 51.408 52.037 0.088 0.000 0.831 10 A CB 1.312 20.330 19.000 0.030 0.000 1.288 10 A HN 1.074 nan 8.150 nan 0.000 0.472 11 F N 0.650 120.722 119.950 0.202 0.000 2.991 11 F HA 0.558 5.084 4.527 -0.001 0.000 0.355 11 F C -1.050 174.834 175.800 0.141 0.000 1.262 11 F CA -0.266 57.879 58.000 0.242 0.000 1.127 11 F CB 1.819 41.000 39.000 0.301 0.000 1.447 11 F HN 0.552 nan 8.300 nan 0.000 0.584 12 Q N 5.313 124.827 119.800 -0.477 0.000 2.275 12 Q HA 0.507 4.846 4.340 -0.001 0.000 0.266 12 Q C -2.049 173.640 176.000 -0.519 0.000 1.002 12 Q CA -0.311 55.158 55.803 -0.557 0.000 0.761 12 Q CB 1.359 29.967 28.738 -0.217 0.000 1.255 12 Q HN 0.639 nan 8.270 nan 0.000 0.446 13 N N 2.716 121.033 118.700 -0.637 0.000 2.718 13 N HA 0.107 4.847 4.740 -0.001 0.000 0.260 13 N C -1.272 174.121 175.510 -0.195 0.000 1.089 13 N CA -0.217 52.657 53.050 -0.293 0.000 1.021 13 N CB 1.274 39.672 38.487 -0.148 0.000 1.618 13 N HN 0.652 nan 8.380 nan 0.000 0.554 14 D N 1.882 122.224 120.400 -0.097 0.000 2.339 14 D HA 0.112 4.752 4.640 -0.001 0.000 0.217 14 D C 0.514 176.809 176.300 -0.007 0.000 1.050 14 D CA 0.467 54.436 54.000 -0.051 0.000 0.856 14 D CB 0.353 41.125 40.800 -0.046 0.000 0.922 14 D HN 0.448 nan 8.370 nan 0.000 0.518 15 K N -0.268 120.135 120.400 0.005 0.000 2.404 15 K HA 0.286 4.606 4.320 -0.001 0.000 0.194 15 K C 0.125 176.754 176.600 0.048 0.000 1.023 15 K CA 0.173 56.474 56.287 0.022 0.000 1.094 15 K CB 0.683 33.192 32.500 0.015 0.000 0.841 15 K HN 0.149 nan 8.250 nan 0.000 0.523 16 L N 0.593 121.876 121.223 0.100 0.000 2.376 16 L HA 0.464 4.803 4.340 -0.001 0.000 0.258 16 L C -1.332 175.682 176.870 0.240 0.000 1.013 16 L CA -1.342 53.592 54.840 0.157 0.000 0.822 16 L CB 1.657 43.857 42.059 0.235 0.000 1.388 16 L HN -0.179 nan 8.230 nan 0.000 0.413 17 L N 1.583 122.890 121.223 0.140 0.000 2.386 17 L HA 0.503 4.843 4.340 -0.001 0.000 0.271 17 L C -0.669 176.167 176.870 -0.057 0.000 0.993 17 L CA -0.409 54.496 54.840 0.108 0.000 0.819 17 L CB 1.904 43.980 42.059 0.029 0.000 1.294 17 L HN 0.351 nan 8.230 nan 0.000 0.414 18 L N 3.093 124.275 121.223 -0.069 0.000 2.369 18 L HA 0.180 4.520 4.340 -0.001 0.000 0.279 18 L C 1.258 178.026 176.870 -0.171 0.000 1.108 18 L CA 0.884 55.566 54.840 -0.264 0.000 0.852 18 L CB 0.490 42.425 42.059 -0.206 0.000 1.169 18 L HN 0.832 nan 8.230 nan 0.000 0.452 19 Q N 3.639 123.310 119.800 -0.214 0.000 2.204 19 Q HA 0.068 4.407 4.340 -0.001 0.000 0.198 19 Q C -0.518 175.403 176.000 -0.131 0.000 0.946 19 Q CA 0.730 56.446 55.803 -0.146 0.000 0.859 19 Q CB 0.431 29.081 28.738 -0.147 0.000 0.946 19 Q HN 0.812 nan 8.270 nan 0.000 0.474 20 Q N -2.110 117.577 119.800 -0.189 0.000 2.646 20 Q HA 0.403 4.742 4.340 -0.001 0.000 0.260 20 Q C -1.936 173.908 176.000 -0.260 0.000 0.975 20 Q CA -0.223 55.482 55.803 -0.163 0.000 0.936 20 Q CB 0.655 29.337 28.738 -0.093 0.000 1.591 20 Q HN 0.062 nan 8.270 nan 0.000 0.412 21 A N 1.917 124.598 122.820 -0.232 0.000 3.249 21 A HA 0.606 4.925 4.320 -0.001 0.000 0.297 21 A C -0.629 176.937 177.584 -0.030 0.000 1.302 21 A CA -0.218 51.642 52.037 -0.296 0.000 1.074 21 A CB 0.298 19.104 19.000 -0.324 0.000 1.132 21 A HN 0.515 nan 8.150 nan 0.000 0.575 22 S N -0.814 114.885 115.700 -0.001 0.000 2.689 22 S HA 0.532 5.001 4.470 -0.001 0.000 0.306 22 S C 0.940 175.660 174.600 0.198 0.000 1.104 22 S CA 0.273 58.534 58.200 0.102 0.000 0.973 22 S CB 1.643 64.889 63.200 0.077 0.000 1.121 22 S HN 1.769 nan 8.310 nan 0.000 0.523 23 V N -0.651 119.409 119.914 0.244 0.000 3.525 23 V HA -0.193 3.927 4.120 -0.001 0.000 0.200 23 V C 0.684 177.113 176.094 0.557 0.000 0.451 23 V CA 1.914 64.443 62.300 0.381 0.000 1.037 23 V CB -2.469 29.597 31.823 0.406 0.000 1.164 23 V HN 2.293 nan 8.190 nan 0.000 1.195 24 G N -0.286 108.768 108.800 0.425 0.000 2.153 24 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.252 24 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.252 24 G C 0.187 175.379 174.900 0.487 0.000 0.994 24 G CA 1.122 46.504 45.100 0.470 0.000 0.698 24 G HN 2.226 nan 8.290 nan 0.000 0.521 25 R N -0.733 119.940 120.500 0.288 0.000 2.564 25 R HA 0.671 5.010 4.340 -0.001 0.000 0.284 25 R C -1.012 175.041 176.300 -0.412 0.000 1.031 25 R CA -1.084 54.908 56.100 -0.180 0.000 0.904 25 R CB 1.086 30.816 30.300 -0.950 0.000 1.199 25 R HN 0.347 nan 8.270 nan 0.000 0.443 26 L N 3.761 124.515 121.223 -0.782 0.000 2.265 26 L HA 0.469 4.808 4.340 -0.001 0.000 0.288 26 L C -1.072 175.424 176.870 -0.623 0.000 1.058 26 L CA 0.064 54.301 54.840 -1.006 0.000 0.809 26 L CB 1.668 42.826 42.059 -1.502 0.000 1.179 26 L HN 0.756 nan 8.230 nan 0.000 0.429 27 T N 6.103 120.361 114.554 -0.494 0.000 2.792 27 T HA 0.527 4.877 4.350 -0.001 0.000 0.280 27 T C -0.159 174.268 174.700 -0.455 0.000 0.990 27 T CA -0.424 61.425 62.100 -0.420 0.000 0.960 27 T CB 1.127 69.857 68.868 -0.229 0.000 0.939 27 T HN 0.386 nan 8.240 nan 0.000 0.439 28 L N 2.384 123.314 121.223 -0.489 0.000 2.365 28 L HA 0.904 5.243 4.340 -0.001 0.000 0.267 28 L C -0.404 176.277 176.870 -0.315 0.000 1.033 28 L CA -1.195 53.393 54.840 -0.421 0.000 0.802 28 L CB 1.446 43.242 42.059 -0.438 0.000 1.267 28 L HN 0.296 nan 8.230 nan 0.000 0.457 29 V N 0.702 120.492 119.914 -0.206 0.000 2.932 29 V HA 0.288 4.407 4.120 -0.001 0.000 0.307 29 V C -1.140 174.904 176.094 -0.084 0.000 1.147 29 V CA -0.881 61.329 62.300 -0.149 0.000 0.951 29 V CB 2.536 34.285 31.823 -0.123 0.000 1.031 29 V HN 0.932 nan 8.190 nan 0.000 0.426 30 N N 4.330 122.989 118.700 -0.067 0.000 2.513 30 N HA 0.121 4.860 4.740 -0.001 0.000 0.268 30 N C 0.221 175.722 175.510 -0.015 0.000 1.180 30 N CA -0.238 52.793 53.050 -0.031 0.000 0.948 30 N CB 1.446 39.915 38.487 -0.029 0.000 1.083 30 N HN 0.759 nan 8.380 nan 0.000 0.455 31 K N 0.238 120.639 120.400 0.002 0.000 2.242 31 K HA -0.014 4.306 4.320 -0.001 0.000 0.200 31 K C 0.363 176.965 176.600 0.003 0.000 1.050 31 K CA 0.529 56.819 56.287 0.006 0.000 0.981 31 K CB 0.176 32.687 32.500 0.019 0.000 0.795 31 K HN 0.839 nan 8.250 nan 0.000 0.477 32 T N -1.999 112.557 114.554 0.003 0.000 2.940 32 T HA 0.300 4.649 4.350 -0.001 0.000 0.288 32 T C -0.175 174.525 174.700 -0.000 0.000 1.045 32 T CA -0.840 61.261 62.100 0.002 0.000 1.018 32 T CB 1.692 70.562 68.868 0.004 0.000 1.151 32 T HN -0.097 nan 8.240 nan 0.000 0.529 33 T N 2.123 116.677 114.554 0.001 0.000 2.916 33 T HA 0.383 4.733 4.350 -0.001 0.000 0.303 33 T C 0.029 174.730 174.700 0.002 0.000 1.025 33 T CA -0.018 62.083 62.100 0.002 0.000 1.142 33 T CB -0.308 68.563 68.868 0.004 0.000 0.947 33 T HN 0.484 nan 8.240 nan 0.000 0.544 34 I N 3.417 123.987 120.570 0.001 0.000 2.378 34 I HA 0.357 4.527 4.170 -0.001 0.000 0.291 34 I C -0.265 175.855 176.117 0.006 0.000 0.992 34 I CA -1.053 60.248 61.300 0.001 0.000 1.154 34 I CB 1.629 39.627 38.000 -0.004 0.000 1.315 34 I HN 0.397 nan 8.210 nan 0.000 0.448 35 L N 7.877 129.105 121.223 0.009 0.000 2.326 35 L HA 0.503 4.842 4.340 -0.001 0.000 0.278 35 L C -1.158 175.721 176.870 0.014 0.000 1.092 35 L CA 0.244 55.092 54.840 0.015 0.000 0.810 35 L CB 0.777 42.845 42.059 0.016 0.000 1.153 35 L HN 0.478 nan 8.230 nan 0.000 0.439 36 L N 5.898 127.133 121.223 0.021 0.000 2.342 36 L HA 0.541 4.880 4.340 -0.001 0.000 0.276 36 L C -0.127 176.763 176.870 0.033 0.000 0.997 36 L CA -0.519 54.334 54.840 0.022 0.000 0.838 36 L CB 1.353 43.425 42.059 0.022 0.000 1.224 36 L HN 0.652 nan 8.230 nan 0.000 0.416 37 R N 3.728 124.245 120.500 0.027 0.000 2.490 37 R HA 0.349 4.688 4.340 -0.001 0.000 0.278 37 R C -2.315 174.006 176.300 0.035 0.000 1.069 37 R CA -1.595 54.523 56.100 0.030 0.000 1.080 37 R CB 0.377 30.690 30.300 0.021 0.000 1.030 37 R HN 0.263 nan 8.270 nan 0.000 0.491 38 P HA -0.033 nan 4.420 nan 0.000 0.271 38 P C 0.203 177.532 177.300 0.049 0.000 1.216 38 P CA 0.068 63.188 63.100 0.034 0.000 0.776 38 P CB 0.549 32.231 31.700 -0.031 0.000 0.881 39 M N -1.787 117.872 119.600 0.099 0.000 2.375 39 M HA -0.263 4.216 4.480 -0.001 0.000 0.197 39 M C -0.597 175.745 176.300 0.070 0.000 0.414 39 M CA 1.426 56.797 55.300 0.117 0.000 0.442 39 M CB -2.229 30.439 32.600 0.114 0.000 1.527 39 M HN 0.276 nan 8.290 nan 0.000 0.864 40 K N 0.707 121.138 120.400 0.053 0.000 2.340 40 K HA 0.634 4.953 4.320 -0.001 0.000 0.244 40 K C -0.489 176.122 176.600 0.017 0.000 0.973 40 K CA -0.353 55.953 56.287 0.031 0.000 0.828 40 K CB 1.788 34.301 32.500 0.021 0.000 1.226 40 K HN 0.165 nan 8.250 nan 0.000 0.437 41 T N 1.987 116.544 114.554 0.005 0.000 2.814 41 T HA 0.240 4.589 4.350 -0.001 0.000 0.297 41 T C -0.460 174.231 174.700 -0.016 0.000 0.956 41 T CA 0.104 62.194 62.100 -0.016 0.000 1.123 41 T CB 0.392 69.249 68.868 -0.020 0.000 0.902 41 T HN 0.419 nan 8.240 nan 0.000 0.528 42 T N 3.243 117.782 114.554 -0.026 0.000 2.797 42 T HA 0.491 4.840 4.350 -0.001 0.000 0.279 42 T C 0.034 174.721 174.700 -0.023 0.000 0.991 42 T CA -0.429 61.660 62.100 -0.018 0.000 0.979 42 T CB 1.462 70.320 68.868 -0.016 0.000 0.943 42 T HN 0.481 nan 8.240 nan 0.000 0.444 43 T N 2.786 117.331 114.554 -0.015 0.000 2.841 43 T HA 0.505 4.854 4.350 -0.001 0.000 0.285 43 T C -0.682 174.012 174.700 -0.010 0.000 0.991 43 T CA -0.410 61.681 62.100 -0.015 0.000 0.966 43 T CB 0.751 69.611 68.868 -0.013 0.000 0.962 43 T HN 0.325 nan 8.240 nan 0.000 0.438 44 V N 5.732 125.640 119.914 -0.011 0.000 2.311 44 V HA 0.319 4.439 4.120 -0.001 0.000 0.275 44 V C -0.058 176.034 176.094 -0.003 0.000 1.022 44 V CA -1.029 61.267 62.300 -0.008 0.000 0.830 44 V CB 1.208 33.021 31.823 -0.016 0.000 1.012 44 V HN 0.814 nan 8.190 nan 0.000 0.452 45 D N 4.942 125.344 120.400 0.004 0.000 2.351 45 D HA 0.203 4.843 4.640 -0.001 0.000 0.251 45 D C 0.811 177.121 176.300 0.017 0.000 1.137 45 D CA -0.075 53.928 54.000 0.005 0.000 0.879 45 D CB 2.410 43.216 40.800 0.011 0.000 1.181 45 D HN 0.358 nan 8.370 nan 0.000 0.448 46 L N 1.054 122.285 121.223 0.013 0.000 2.554 46 L HA 0.139 4.478 4.340 -0.001 0.000 0.225 46 L C 1.632 178.591 176.870 0.147 0.000 1.104 46 L CA 0.070 54.952 54.840 0.070 0.000 0.866 46 L CB -0.045 42.035 42.059 0.035 0.000 1.047 46 L HN 0.641 nan 8.230 nan 0.000 0.468 47 G N 1.704 110.542 108.800 0.064 0.000 2.283 47 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.280 47 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.280 47 G C -0.332 174.720 174.900 0.253 0.000 1.029 47 G CA 0.448 45.622 45.100 0.124 0.000 0.840 47 G HN 0.190 nan 8.290 nan 0.000 0.505 48 L N -0.045 121.217 121.223 0.065 0.000 2.346 48 L HA 0.885 5.224 4.340 -0.001 0.000 0.276 48 L C -0.873 175.887 176.870 -0.184 0.000 1.006 48 L CA -1.843 53.104 54.840 0.178 0.000 0.817 48 L CB 1.275 43.414 42.059 0.133 0.000 1.272 48 L HN 0.123 nan 8.230 nan 0.000 0.421 49 Y N 3.484 123.911 120.300 0.212 0.000 2.492 49 Y HA 0.861 5.411 4.550 -0.001 0.000 0.346 49 Y C -0.115 175.902 175.900 0.195 0.000 0.997 49 Y CA -0.617 57.575 58.100 0.153 0.000 1.025 49 Y CB 2.253 40.763 38.460 0.084 0.000 1.263 49 Y HN 0.777 nan 8.280 nan 0.000 0.454 50 A N 2.788 125.786 122.820 0.298 0.000 2.566 50 A HA 0.855 5.175 4.320 -0.001 0.000 0.297 50 A C -1.583 176.117 177.584 0.194 0.000 1.059 50 A CA -1.132 51.068 52.037 0.272 0.000 0.691 50 A CB 1.640 20.808 19.000 0.280 0.000 1.282 50 A HN 0.619 nan 8.150 nan 0.000 0.401 51 R N 2.192 122.790 120.500 0.162 0.000 2.439 51 R HA 0.529 4.868 4.340 -0.001 0.000 0.310 51 R C -3.027 173.325 176.300 0.086 0.000 0.955 51 R CA -1.825 54.342 56.100 0.113 0.000 0.853 51 R CB 2.144 32.495 30.300 0.086 0.000 1.171 51 R HN 0.562 nan 8.270 nan 0.000 0.449 52 P HA 0.245 nan 4.420 nan 0.000 0.277 52 P C -2.401 174.926 177.300 0.045 0.000 1.240 52 P CA -1.522 61.603 63.100 0.041 0.000 0.798 52 P CB 0.295 32.026 31.700 0.053 0.000 0.979 53 P HA 0.104 nan 4.420 nan 0.000 0.273 53 P C -0.063 177.315 177.300 0.130 0.000 1.250 53 P CA -0.153 62.964 63.100 0.029 0.000 0.793 53 P CB 0.332 31.995 31.700 -0.061 0.000 1.011 54 E N 0.021 120.291 120.200 0.116 0.000 2.442 54 E HA 0.208 4.558 4.350 -0.001 0.000 0.262 54 E C 0.960 177.651 176.600 0.152 0.000 1.004 54 E CA 0.499 56.965 56.400 0.110 0.000 0.928 54 E CB -0.788 28.948 29.700 0.060 0.000 0.937 54 E HN 0.792 nan 8.360 nan 0.000 0.446 55 G N 2.728 111.546 108.800 0.030 0.000 2.162 55 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.260 55 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.260 55 G C -0.309 174.401 174.900 -0.317 0.000 0.976 55 G CA 0.639 45.638 45.100 -0.169 0.000 0.655 55 G HN 0.760 nan 8.290 nan 0.000 0.533 56 H N -0.733 118.344 119.070 0.012 0.000 2.797 56 H HA 0.653 5.209 4.556 -0.001 0.000 0.372 56 H C 0.627 176.001 175.328 0.077 0.000 1.168 56 H CA 0.277 56.354 56.048 0.048 0.000 1.163 56 H CB 1.874 31.628 29.762 -0.012 0.000 1.778 56 H HN 0.482 nan 8.280 nan 0.000 0.551 57 G N 0.579 109.232 108.800 -0.245 0.000 2.511 57 G HA2 0.575 4.535 3.960 -0.001 0.000 0.318 57 G HA3 0.575 4.535 3.960 -0.001 0.000 0.318 57 G C -1.228 173.268 174.900 -0.675 0.000 1.210 57 G CA -0.831 43.919 45.100 -0.582 0.000 0.969 57 G HN 0.440 nan 8.290 nan 0.000 0.484 58 L N 0.480 121.547 121.223 -0.259 0.000 2.334 58 L HA 0.614 4.954 4.340 -0.001 0.000 0.275 58 L C 0.077 177.038 176.870 0.151 0.000 1.036 58 L CA -0.639 54.191 54.840 -0.017 0.000 0.807 58 L CB 2.049 44.152 42.059 0.073 0.000 1.231 58 L HN 0.350 nan 8.230 nan 0.000 0.438 59 M N 3.466 123.246 119.600 0.299 0.000 2.393 59 M HA 0.516 4.996 4.480 -0.001 0.000 0.316 59 M C -1.865 174.645 176.300 0.350 0.000 1.087 59 M CA -0.824 54.621 55.300 0.242 0.000 0.937 59 M CB 2.334 34.983 32.600 0.082 0.000 1.668 59 M HN 0.447 nan 8.290 nan 0.000 0.438 60 L N 6.441 127.821 121.223 0.263 0.000 2.356 60 L HA 0.822 5.162 4.340 -0.001 0.000 0.277 60 L C -1.879 175.220 176.870 0.382 0.000 0.996 60 L CA 0.130 55.131 54.840 0.269 0.000 0.822 60 L CB 1.514 43.635 42.059 0.104 0.000 1.256 60 L HN 0.842 nan 8.230 nan 0.000 0.413 61 W N 3.617 124.906 121.300 -0.019 0.000 3.248 61 W HA 0.805 5.465 4.660 -0.001 0.000 0.311 61 W C -0.927 175.587 176.519 -0.008 0.000 1.258 61 W CA -0.968 56.373 57.345 -0.007 0.000 1.191 61 W CB 0.661 30.133 29.460 0.020 0.000 1.389 61 W HN 0.815 nan 8.180 nan 0.000 0.561 62 G N 1.146 110.001 108.800 0.092 0.000 2.410 62 G HA2 0.602 4.561 3.960 -0.001 0.000 0.330 62 G HA3 0.602 4.561 3.960 -0.001 0.000 0.330 62 G C -1.041 173.898 174.900 0.065 0.000 1.142 62 G CA -0.543 44.510 45.100 -0.078 0.000 0.902 62 G HN 1.123 nan 8.290 nan 0.000 0.491 63 S N -0.779 114.910 115.700 -0.018 0.000 2.541 63 S HA 0.816 5.285 4.470 -0.001 0.000 0.280 63 S C -0.710 173.921 174.600 0.053 0.000 1.112 63 S CA -0.573 57.703 58.200 0.126 0.000 0.925 63 S CB 2.308 65.686 63.200 0.298 0.000 1.067 63 S HN 1.059 nan 8.310 nan 0.000 0.479 64 T N 0.308 114.906 114.554 0.073 0.000 2.853 64 T HA 0.553 4.903 4.350 -0.001 0.000 0.311 64 T C -0.407 174.328 174.700 0.059 0.000 1.307 64 T CA -0.462 61.664 62.100 0.043 0.000 1.019 64 T CB 1.782 70.663 68.868 0.022 0.000 1.264 64 T HN 0.558 nan 8.240 nan 0.000 0.497 65 S N 2.037 117.765 115.700 0.046 0.000 2.552 65 S HA 0.364 4.833 4.470 -0.001 0.000 0.246 65 S C 0.216 174.841 174.600 0.041 0.000 1.019 65 S CA -0.499 57.730 58.200 0.048 0.000 1.045 65 S CB -0.292 62.934 63.200 0.042 0.000 0.784 65 S HN 0.393 nan 8.310 nan 0.000 0.453 66 R N 1.416 121.940 120.500 0.040 0.000 2.919 66 R HA 0.417 4.756 4.340 -0.001 0.000 0.260 66 R C -3.061 173.267 176.300 0.047 0.000 1.067 66 R CA -2.415 53.707 56.100 0.038 0.000 1.003 66 R CB -0.348 29.969 30.300 0.028 0.000 1.192 66 R HN -0.127 nan 8.270 nan 0.000 0.488 67 P HA 0.159 nan 4.420 nan 0.000 0.249 67 P C -0.819 176.521 177.300 0.067 0.000 1.737 67 P CA 0.128 63.269 63.100 0.068 0.000 1.128 67 P CB 0.119 31.864 31.700 0.074 0.000 1.942 68 V N 1.928 121.872 119.914 0.050 0.000 2.851 68 V HA 0.354 4.474 4.120 -0.001 0.000 0.307 68 V C -0.077 176.015 176.094 -0.003 0.000 1.129 68 V CA -0.387 61.921 62.300 0.013 0.000 0.932 68 V CB 2.763 34.586 31.823 0.000 0.000 1.024 68 V HN 0.156 nan 8.190 nan 0.000 0.426 69 T N 2.928 117.428 114.554 -0.090 0.000 2.823 69 T HA 0.590 4.940 4.350 -0.001 0.000 0.279 69 T C -0.092 174.536 174.700 -0.119 0.000 0.998 69 T CA -0.418 61.628 62.100 -0.091 0.000 0.994 69 T CB 1.531 70.310 68.868 -0.148 0.000 0.960 69 T HN 0.891 nan 8.240 nan 0.000 0.448 70 S N 1.898 117.589 115.700 -0.015 0.000 2.537 70 S HA 0.491 4.960 4.470 -0.001 0.000 0.301 70 S C -0.475 174.168 174.600 0.072 0.000 1.092 70 S CA -0.832 57.378 58.200 0.017 0.000 1.048 70 S CB 0.775 64.009 63.200 0.055 0.000 1.053 70 S HN 0.800 nan 8.310 nan 0.000 0.501 71 H N 1.529 120.589 119.070 -0.017 0.000 2.815 71 H HA 0.423 4.978 4.556 -0.001 0.000 0.350 71 H C -0.655 174.714 175.328 0.069 0.000 1.080 71 H CA 0.121 56.178 56.048 0.013 0.000 1.433 71 H CB 0.561 30.320 29.762 -0.005 0.000 1.432 71 H HN 0.502 nan 8.280 nan 0.000 0.592 72 V N 5.205 124.820 119.914 -0.497 0.000 2.383 72 V HA 0.376 4.495 4.120 -0.001 0.000 0.275 72 V C 0.975 176.666 176.094 -0.672 0.000 1.036 72 V CA 0.072 62.159 62.300 -0.354 0.000 0.889 72 V CB 1.187 32.919 31.823 -0.152 0.000 0.985 72 V HN 0.987 nan 8.190 nan 0.000 0.459 73 G N 5.329 113.957 108.800 -0.287 0.000 2.343 73 G HA2 0.623 4.583 3.960 -0.001 0.000 0.319 73 G HA3 0.623 4.583 3.960 -0.001 0.000 0.319 73 G C -0.683 174.120 174.900 -0.162 0.000 1.126 73 G CA -0.524 44.491 45.100 -0.142 0.000 0.889 73 G HN 0.465 nan 8.290 nan 0.000 0.457 74 I N 3.818 124.282 120.570 -0.177 0.000 2.312 74 I HA 0.221 4.391 4.170 -0.001 0.000 0.290 74 I C -0.168 175.902 176.117 -0.078 0.000 1.008 74 I CA -1.159 60.034 61.300 -0.178 0.000 1.226 74 I CB 1.249 39.076 38.000 -0.288 0.000 1.371 74 I HN 0.196 nan 8.210 nan 0.000 0.468 75 I N 4.784 125.332 120.570 -0.035 0.000 2.352 75 I HA 0.140 4.309 4.170 -0.001 0.000 0.290 75 I C 0.613 176.727 176.117 -0.005 0.000 1.036 75 I CA -0.535 60.748 61.300 -0.029 0.000 1.336 75 I CB 0.045 38.069 38.000 0.040 0.000 1.407 75 I HN 0.516 nan 8.210 nan 0.000 0.497 76 D N 8.770 129.172 120.400 0.004 0.000 2.583 76 D HA -0.020 4.620 4.640 -0.001 0.000 0.232 76 D C -1.444 174.926 176.300 0.116 0.000 1.128 76 D CA -0.396 53.643 54.000 0.066 0.000 0.859 76 D CB 0.984 41.849 40.800 0.109 0.000 1.169 76 D HN 0.348 nan 8.370 nan 0.000 0.481 77 P HA 0.012 nan 4.420 nan 0.000 0.225 77 P C 0.772 178.148 177.300 0.128 0.000 1.148 77 P CA 0.628 63.798 63.100 0.117 0.000 0.779 77 P CB 0.383 32.175 31.700 0.154 0.000 0.780 78 G N -2.521 106.362 108.800 0.139 0.000 3.434 78 G HA2 0.001 3.960 3.960 -0.001 0.000 0.258 78 G HA3 0.001 3.960 3.960 -0.001 0.000 0.258 78 G C -0.454 174.539 174.900 0.155 0.000 1.128 78 G CA -0.049 45.118 45.100 0.112 0.000 0.792 78 G HN 0.175 nan 8.290 nan 0.000 0.539 79 Y N 1.961 122.296 120.300 0.057 0.000 2.319 79 Y HA 0.406 4.956 4.550 -0.001 0.000 0.328 79 Y C 1.150 177.097 175.900 0.079 0.000 1.133 79 Y CA 0.089 58.226 58.100 0.061 0.000 1.265 79 Y CB 1.680 40.172 38.460 0.053 0.000 1.218 79 Y HN 0.036 nan 8.280 nan 0.000 0.508 80 T N 1.180 115.362 114.554 -0.621 0.000 3.111 80 T HA 0.371 4.721 4.350 -0.001 0.000 0.284 80 T C 0.657 175.128 174.700 -0.382 0.000 0.983 80 T CA 0.092 61.995 62.100 -0.328 0.000 0.900 80 T CB -0.203 68.589 68.868 -0.128 0.000 1.132 80 T HN 0.774 nan 8.240 nan 0.000 0.531 81 G N 0.681 108.828 108.800 -1.089 0.000 2.588 81 G HA2 0.471 4.430 3.960 -0.001 0.000 0.281 81 G HA3 0.471 4.430 3.960 -0.001 0.000 0.281 81 G C -0.609 174.117 174.900 -0.290 0.000 1.236 81 G CA -0.699 44.090 45.100 -0.517 0.000 0.969 81 G HN 0.430 nan 8.290 nan 0.000 0.504 82 E N -0.916 119.147 120.200 -0.229 0.000 2.414 82 E HA 0.128 4.477 4.350 -0.001 0.000 0.263 82 E C -0.074 176.461 176.600 -0.107 0.000 1.000 82 E CA -0.144 55.907 56.400 -0.580 0.000 0.914 82 E CB 0.317 29.871 29.700 -0.242 0.000 0.948 82 E HN 0.205 nan 8.360 nan 0.000 0.444 83 L N 4.680 125.813 121.223 -0.150 0.000 2.350 83 L HA 0.407 4.746 4.340 -0.001 0.000 0.275 83 L C 0.690 177.545 176.870 -0.025 0.000 1.099 83 L CA -0.302 54.538 54.840 -0.001 0.000 0.808 83 L CB 0.897 42.964 42.059 0.014 0.000 1.149 83 L HN 0.430 nan 8.230 nan 0.000 0.442 84 R N 1.923 122.417 120.500 -0.010 0.000 2.778 84 R HA 0.633 4.972 4.340 -0.001 0.000 0.277 84 R C -1.236 175.064 176.300 0.000 0.000 0.977 84 R CA -1.097 54.998 56.100 -0.009 0.000 0.950 84 R CB 2.356 32.651 30.300 -0.010 0.000 1.165 84 R HN 0.318 nan 8.270 nan 0.000 0.474 85 L N 3.042 124.263 121.223 -0.004 0.000 2.325 85 L HA 0.532 4.871 4.340 -0.001 0.000 0.278 85 L C -0.975 175.902 176.870 0.011 0.000 1.023 85 L CA -0.225 54.620 54.840 0.009 0.000 0.811 85 L CB 1.406 43.452 42.059 -0.022 0.000 1.249 85 L HN 0.509 nan 8.230 nan 0.000 0.431 86 I N 6.059 126.652 120.570 0.038 0.000 2.389 86 I HA 0.387 4.556 4.170 -0.001 0.000 0.288 86 I C -0.809 175.305 176.117 -0.005 0.000 0.999 86 I CA -0.458 60.844 61.300 0.004 0.000 1.129 86 I CB 1.362 39.347 38.000 -0.026 0.000 1.288 86 I HN 0.452 nan 8.210 nan 0.000 0.444 87 L N 5.939 127.135 121.223 -0.044 0.000 2.333 87 L HA 0.603 4.943 4.340 -0.001 0.000 0.269 87 L C -0.564 176.223 176.870 -0.139 0.000 1.010 87 L CA -0.867 53.926 54.840 -0.077 0.000 0.818 87 L CB 1.893 43.920 42.059 -0.053 0.000 1.306 87 L HN 0.464 nan 8.230 nan 0.000 0.430 88 Q N 1.791 121.439 119.800 -0.254 0.000 2.397 88 Q HA 0.381 4.720 4.340 -0.001 0.000 0.275 88 Q C -1.366 174.442 176.000 -0.319 0.000 1.090 88 Q CA -0.719 54.848 55.803 -0.393 0.000 0.809 88 Q CB 2.855 31.044 28.738 -0.915 0.000 1.362 88 Q HN 0.423 nan 8.270 nan 0.000 0.431 89 N N 1.360 119.998 118.700 -0.104 0.000 2.424 89 N HA 0.154 4.893 4.740 -0.001 0.000 0.271 89 N C 0.333 175.981 175.510 0.231 0.000 0.985 89 N CA 0.149 53.229 53.050 0.050 0.000 0.921 89 N CB 1.173 39.699 38.487 0.065 0.000 1.149 89 N HN 0.447 nan 8.380 nan 0.000 0.492 90 Q N 2.169 122.106 119.800 0.230 0.000 1.916 90 Q HA 0.057 4.396 4.340 -0.001 0.000 0.203 90 Q C 0.161 176.281 176.000 0.200 0.000 0.983 90 Q CA 0.988 56.972 55.803 0.303 0.000 0.846 90 Q CB -0.055 28.822 28.738 0.232 0.000 0.909 90 Q HN 0.542 nan 8.270 nan 0.000 0.427 91 R N 0.816 121.405 120.500 0.149 0.000 2.890 91 R HA -0.087 4.252 4.340 -0.001 0.000 0.271 91 R C 0.717 177.083 176.300 0.109 0.000 0.983 91 R CA 0.738 56.924 56.100 0.143 0.000 1.145 91 R CB 0.178 30.576 30.300 0.164 0.000 1.050 91 R HN 0.236 nan 8.270 nan 0.000 0.465 92 R N 0.409 120.955 120.500 0.077 0.000 2.546 92 R HA 0.178 4.517 4.340 -0.001 0.000 0.320 92 R C -0.706 175.255 176.300 -0.565 0.000 1.021 92 R CA -0.087 55.891 56.100 -0.203 0.000 1.088 92 R CB 0.530 30.624 30.300 -0.343 0.000 1.278 92 R HN 0.434 nan 8.270 nan 0.000 0.557 93 Y N -0.972 119.347 120.300 0.031 0.000 2.669 93 Y HA 0.296 4.845 4.550 -0.001 0.000 0.335 93 Y C 0.103 176.019 175.900 0.028 0.000 1.116 93 Y CA -1.864 56.252 58.100 0.026 0.000 1.081 93 Y CB 0.529 38.999 38.460 0.017 0.000 1.297 93 Y HN -0.194 nan 8.280 nan 0.000 0.484 94 N N 1.133 119.950 118.700 0.196 0.000 2.411 94 N HA 0.221 4.960 4.740 -0.001 0.000 0.261 94 N C -0.704 174.871 175.510 0.108 0.000 1.248 94 N CA 0.057 53.177 53.050 0.117 0.000 0.885 94 N CB 0.397 38.937 38.487 0.089 0.000 1.062 94 N HN 0.688 nan 8.380 nan 0.000 0.471 95 S N -0.284 115.464 115.700 0.080 0.000 2.632 95 S HA 0.822 5.291 4.470 -0.001 0.000 0.289 95 S C -0.387 174.237 174.600 0.040 0.000 1.115 95 S CA -0.915 57.322 58.200 0.060 0.000 0.889 95 S CB 1.842 65.082 63.200 0.066 0.000 1.116 95 S HN 0.482 nan 8.310 nan 0.000 0.486 96 T N -0.930 113.642 114.554 0.030 0.000 2.900 96 T HA 0.676 5.025 4.350 -0.001 0.000 0.295 96 T C -0.966 173.742 174.700 0.014 0.000 1.044 96 T CA -0.888 61.224 62.100 0.020 0.000 0.995 96 T CB 0.916 69.794 68.868 0.017 0.000 1.072 96 T HN 0.627 nan 8.240 nan 0.000 0.473 97 L N 2.577 123.805 121.223 0.008 0.000 2.276 97 L HA 0.521 4.860 4.340 -0.001 0.000 0.286 97 L C 0.773 177.643 176.870 -0.001 0.000 1.024 97 L CA -0.944 53.897 54.840 0.002 0.000 0.826 97 L CB 1.292 43.347 42.059 -0.006 0.000 1.211 97 L HN 0.607 nan 8.230 nan 0.000 0.422 98 R N 3.323 123.823 120.500 0.000 0.000 2.726 98 R HA 0.253 4.592 4.340 -0.001 0.000 0.272 98 R C -2.280 174.016 176.300 -0.006 0.000 1.097 98 R CA -1.514 54.585 56.100 -0.001 0.000 1.198 98 R CB 0.055 30.356 30.300 0.001 0.000 1.114 98 R HN 0.289 nan 8.270 nan 0.000 0.550 99 P HA -0.081 nan 4.420 nan 0.000 0.262 99 P C -0.294 176.997 177.300 -0.015 0.000 1.182 99 P CA 0.998 64.092 63.100 -0.010 0.000 0.761 99 P CB 0.685 32.382 31.700 -0.006 0.000 0.795 100 S N 0.787 116.472 115.700 -0.026 0.000 2.981 100 S HA -0.227 4.242 4.470 -0.001 0.000 0.274 100 S C 1.233 175.815 174.600 -0.030 0.000 1.297 100 S CA 1.447 59.626 58.200 -0.034 0.000 1.266 100 S CB -1.621 61.564 63.200 -0.025 0.000 1.542 100 S HN 0.681 nan 8.310 nan 0.000 0.674 101 E N -0.552 119.635 120.200 -0.022 0.000 2.338 101 E HA -0.004 4.346 4.350 -0.001 0.000 0.197 101 E C 0.393 176.976 176.600 -0.027 0.000 1.007 101 E CA 0.626 57.017 56.400 -0.015 0.000 0.849 101 E CB 0.081 29.778 29.700 -0.005 0.000 0.774 101 E HN 0.402 nan 8.360 nan 0.000 0.506 102 L N 1.415 122.608 121.223 -0.051 0.000 2.319 102 L HA 0.301 4.641 4.340 -0.001 0.000 0.281 102 L C -1.139 175.646 176.870 -0.142 0.000 1.005 102 L CA -0.658 54.133 54.840 -0.080 0.000 0.828 102 L CB 1.209 43.224 42.059 -0.074 0.000 1.227 102 L HN -0.359 nan 8.230 nan 0.000 0.415 103 K N 5.249 125.527 120.400 -0.204 0.000 2.138 103 K HA 0.690 5.009 4.320 -0.001 0.000 0.263 103 K C -1.089 175.159 176.600 -0.586 0.000 0.965 103 K CA -0.082 55.976 56.287 -0.382 0.000 0.868 103 K CB 1.633 33.916 32.500 -0.362 0.000 1.083 103 K HN 0.505 nan 8.250 nan 0.000 0.443 104 I N 3.425 123.597 120.570 -0.663 0.000 2.389 104 I HA 0.271 4.440 4.170 -0.001 0.000 0.288 104 I C -0.460 175.140 176.117 -0.862 0.000 0.999 104 I CA -0.710 60.201 61.300 -0.648 0.000 1.129 104 I CB 1.166 38.945 38.000 -0.369 0.000 1.288 104 I HN 0.446 nan 8.210 nan 0.000 0.444 105 H N 6.217 124.841 119.070 -0.745 0.000 2.469 105 H HA 0.584 5.139 4.556 -0.001 0.000 0.342 105 H C -1.114 173.785 175.328 -0.716 0.000 1.115 105 H CA -0.863 54.574 56.048 -1.019 0.000 1.204 105 H CB 2.735 31.297 29.762 -1.999 0.000 1.492 105 H HN 0.339 nan 8.280 nan 0.000 0.499 106 L N 2.321 123.316 121.223 -0.380 0.000 2.356 106 L HA 0.699 5.038 4.340 -0.001 0.000 0.277 106 L C -0.962 175.940 176.870 0.055 0.000 0.996 106 L CA -0.304 54.482 54.840 -0.090 0.000 0.822 106 L CB 1.275 43.282 42.059 -0.086 0.000 1.256 106 L HN 0.814 nan 8.230 nan 0.000 0.413 107 A N 3.514 126.518 122.820 0.306 0.000 2.593 107 A HA 0.997 5.316 4.320 -0.001 0.000 0.290 107 A C -1.412 176.407 177.584 0.391 0.000 1.126 107 A CA -0.153 52.096 52.037 0.353 0.000 0.695 107 A CB 1.376 20.592 19.000 0.360 0.000 1.290 107 A HN 1.073 nan 8.150 nan 0.000 0.414 108 A N -0.217 122.797 122.820 0.324 0.000 2.313 108 A HA 1.001 5.321 4.320 -0.001 0.000 0.323 108 A C -0.780 177.034 177.584 0.383 0.000 1.133 108 A CA -0.442 51.719 52.037 0.207 0.000 0.847 108 A CB 0.640 19.645 19.000 0.009 0.000 1.308 108 A HN 1.886 nan 8.150 nan 0.000 0.475 109 F N -1.611 118.525 119.950 0.310 0.000 2.619 109 F HA 0.701 5.228 4.527 -0.001 0.000 0.308 109 F C -0.281 175.756 175.800 0.396 0.000 1.097 109 F CA -1.077 56.964 58.000 0.069 0.000 0.953 109 F CB 1.335 40.264 39.000 -0.118 0.000 1.287 109 F HN 0.533 nan 8.300 nan 0.000 0.446 110 R N 2.047 122.949 120.500 0.671 0.000 2.491 110 R HA 0.399 4.738 4.340 -0.001 0.000 0.283 110 R C -1.316 175.359 176.300 0.625 0.000 1.072 110 R CA -0.369 55.873 56.100 0.236 0.000 1.048 110 R CB 0.715 31.076 30.300 0.102 0.000 0.983 110 R HN 0.901 nan 8.270 nan 0.000 0.450 111 Y N -1.061 119.463 120.300 0.372 0.000 2.638 111 Y HA 0.814 5.363 4.550 -0.001 0.000 0.339 111 Y C -1.224 174.803 175.900 0.212 0.000 1.084 111 Y CA -1.397 56.987 58.100 0.474 0.000 1.068 111 Y CB 1.228 39.992 38.460 0.506 0.000 1.294 111 Y HN 0.581 nan 8.280 nan 0.000 0.480 112 A N 0.315 123.180 122.820 0.076 0.000 2.435 112 A HA 0.870 5.190 4.320 -0.001 0.000 0.296 112 A C -1.214 176.396 177.584 0.043 0.000 1.147 112 A CA -0.889 51.009 52.037 -0.232 0.000 0.775 112 A CB 1.419 19.986 19.000 -0.722 0.000 1.340 112 A HN 0.769 nan 8.150 nan 0.000 0.427 113 T N 2.990 117.506 114.554 -0.064 0.000 2.840 113 T HA 0.617 4.966 4.350 -0.001 0.000 0.287 113 T C -2.719 171.873 174.700 -0.180 0.000 0.991 113 T CA -0.852 61.237 62.100 -0.018 0.000 0.964 113 T CB 1.343 70.273 68.868 0.103 0.000 0.954 113 T HN 0.565 nan 8.240 nan 0.000 0.438 114 P HA 0.177 nan 4.420 nan 0.000 0.272 114 P C -0.788 176.447 177.300 -0.109 0.000 1.230 114 P CA -0.577 62.367 63.100 -0.259 0.000 0.788 114 P CB 0.671 32.199 31.700 -0.288 0.000 0.949 115 Q N 1.603 121.349 119.800 -0.089 0.000 2.322 115 Q HA 0.546 4.885 4.340 -0.001 0.000 0.256 115 Q C -0.326 175.655 176.000 -0.032 0.000 0.960 115 Q CA 0.076 55.854 55.803 -0.042 0.000 0.934 115 Q CB 0.796 29.509 28.738 -0.041 0.000 1.200 115 Q HN 0.435 nan 8.270 nan 0.000 0.435 116 M N 1.899 121.494 119.600 -0.008 0.000 2.271 116 M HA 0.188 4.667 4.480 -0.001 0.000 0.285 116 M C -0.178 176.089 176.300 -0.055 0.000 1.059 116 M CA -0.342 54.953 55.300 -0.009 0.000 0.940 116 M CB 2.363 34.991 32.600 0.047 0.000 1.636 116 M HN 0.489 nan 8.290 nan 0.000 0.460 117 E N 0.819 120.952 120.200 -0.111 0.000 2.170 117 E HA 0.016 4.365 4.350 -0.001 0.000 0.191 117 E C -0.313 176.025 176.600 -0.438 0.000 0.981 117 E CA 0.962 57.225 56.400 -0.228 0.000 0.830 117 E CB 0.542 30.154 29.700 -0.147 0.000 0.775 117 E HN 0.555 nan 8.360 nan 0.000 0.470 118 E N 0.298 120.358 120.200 -0.234 0.000 2.299 118 E HA 0.177 4.527 4.350 -0.001 0.000 0.260 118 E C -1.148 175.485 176.600 0.055 0.000 0.944 118 E CA -0.892 55.409 56.400 -0.165 0.000 0.815 118 E CB 1.206 30.865 29.700 -0.069 0.000 1.252 118 E HN -0.074 nan 8.360 nan 0.000 0.418 119 D N 1.439 121.954 120.400 0.193 0.000 2.443 119 D HA 0.010 4.650 4.640 -0.001 0.000 0.239 119 D C -0.391 175.974 176.300 0.109 0.000 1.136 119 D CA 0.547 54.660 54.000 0.188 0.000 0.879 119 D CB 0.512 41.412 40.800 0.165 0.000 1.195 119 D HN 0.137 nan 8.370 nan 0.000 0.443 120 K N 1.674 122.136 120.400 0.105 0.000 2.354 120 K HA 0.419 4.739 4.320 -0.001 0.000 0.257 120 K C 0.761 177.425 176.600 0.108 0.000 1.062 120 K CA -0.326 56.011 56.287 0.083 0.000 0.971 120 K CB 0.149 32.685 32.500 0.061 0.000 1.305 120 K HN 0.559 nan 8.250 nan 0.000 0.449 121 G N 4.842 113.706 108.800 0.107 0.000 2.611 121 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.301 121 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.301 121 G C -1.365 173.631 174.900 0.161 0.000 1.233 121 G CA 0.033 45.211 45.100 0.131 0.000 0.993 121 G HN 0.586 nan 8.290 nan 0.000 0.553 122 P HA 0.107 nan 4.420 nan 0.000 0.225 122 P C 0.924 178.352 177.300 0.215 0.000 1.148 122 P CA 0.864 64.096 63.100 0.220 0.000 0.779 122 P CB -0.019 31.826 31.700 0.241 0.000 0.780 123 I N 0.964 121.654 120.570 0.201 0.000 2.347 123 I HA 0.055 4.224 4.170 -0.001 0.000 0.294 123 I C 0.240 176.436 176.117 0.132 0.000 1.090 123 I CA -0.472 60.934 61.300 0.178 0.000 1.314 123 I CB -0.433 37.664 38.000 0.161 0.000 1.423 123 I HN -0.197 nan 8.210 nan 0.000 0.503 124 N N 6.249 125.007 118.700 0.096 0.000 2.468 124 N HA 0.003 4.742 4.740 -0.001 0.000 0.265 124 N C 0.241 175.742 175.510 -0.015 0.000 1.199 124 N CA -0.219 52.845 53.050 0.022 0.000 0.928 124 N CB 0.360 38.826 38.487 -0.035 0.000 1.059 124 N HN 0.497 nan 8.380 nan 0.000 0.467 125 H N 2.067 121.151 119.070 0.023 0.000 2.895 125 H HA 0.147 4.702 4.556 -0.001 0.000 0.371 125 H C -2.487 172.826 175.328 -0.025 0.000 1.219 125 H CA -1.404 54.646 56.048 0.003 0.000 1.431 125 H CB -0.324 29.436 29.762 -0.004 0.000 1.414 125 H HN 0.359 nan 8.280 nan 0.000 0.617 126 P HA 0.061 nan 4.420 nan 0.000 0.275 126 P C 0.459 177.662 177.300 -0.162 0.000 1.228 126 P CA -0.302 62.733 63.100 -0.109 0.000 0.786 126 P CB 1.288 32.967 31.700 -0.034 0.000 0.927 127 Q N 0.631 120.199 119.800 -0.387 0.000 2.230 127 Q HA -0.063 4.276 4.340 -0.001 0.000 0.202 127 Q C -0.150 175.621 176.000 -0.382 0.000 0.963 127 Q CA 1.502 57.046 55.803 -0.432 0.000 0.866 127 Q CB -0.059 28.280 28.738 -0.665 0.000 0.931 127 Q HN 0.603 nan 8.270 nan 0.000 0.452 128 Y N -5.924 114.419 120.300 0.073 0.000 2.689 128 Y HA 0.330 4.879 4.550 -0.001 0.000 0.333 128 Y C -2.446 173.497 175.900 0.071 0.000 1.208 128 Y CA -2.599 55.542 58.100 0.069 0.000 1.055 128 Y CB -0.105 38.391 38.460 0.059 0.000 1.304 128 Y HN -0.238 nan 8.280 nan 0.000 0.455 129 P HA -0.041 nan 4.420 nan 0.000 0.220 129 P C 1.120 178.536 177.300 0.193 0.000 1.144 129 P CA 2.351 65.550 63.100 0.165 0.000 0.800 129 P CB 0.036 31.807 31.700 0.118 0.000 0.772 130 G N -1.809 107.184 108.800 0.322 0.000 3.126 130 G HA2 0.002 3.962 3.960 -0.001 0.000 0.224 130 G HA3 0.002 3.962 3.960 -0.001 0.000 0.224 130 G C -0.094 175.049 174.900 0.405 0.000 1.142 130 G CA -0.156 45.141 45.100 0.329 0.000 0.759 130 G HN 0.121 nan 8.290 nan 0.000 0.550 131 D N 0.625 121.201 120.400 0.294 0.000 2.629 131 D HA 0.043 4.683 4.640 -0.001 0.000 0.228 131 D C 1.977 178.344 176.300 0.112 0.000 1.127 131 D CA 0.134 54.217 54.000 0.138 0.000 0.855 131 D CB 1.660 42.415 40.800 -0.075 0.000 1.180 131 D HN 0.022 nan 8.370 nan 0.000 0.484 132 V N 1.476 121.359 119.914 -0.052 0.000 2.379 132 V HA 0.146 4.265 4.120 -0.001 0.000 0.245 132 V C 1.181 177.188 176.094 -0.144 0.000 1.044 132 V CA 1.303 63.383 62.300 -0.368 0.000 1.036 132 V CB -0.881 30.735 31.823 -0.345 0.000 0.664 132 V HN 0.518 nan 8.190 nan 0.000 0.453 133 G N 0.228 109.000 108.800 -0.046 0.000 2.662 133 G HA2 0.624 4.583 3.960 -0.001 0.000 0.302 133 G HA3 0.624 4.583 3.960 -0.001 0.000 0.302 133 G C -1.608 173.305 174.900 0.022 0.000 1.389 133 G CA -0.625 44.481 45.100 0.011 0.000 0.998 133 G HN 0.067 nan 8.290 nan 0.000 0.502 134 L N 2.148 123.411 121.223 0.068 0.000 2.292 134 L HA 0.369 4.708 4.340 -0.001 0.000 0.284 134 L C 0.154 177.046 176.870 0.036 0.000 1.065 134 L CA -0.802 54.065 54.840 0.046 0.000 0.806 134 L CB 1.123 43.243 42.059 0.101 0.000 1.175 134 L HN 0.398 nan 8.230 nan 0.000 0.431 135 D N 1.540 121.944 120.400 0.006 0.000 2.339 135 D HA 0.379 5.018 4.640 -0.001 0.000 0.245 135 D C -0.451 175.880 176.300 0.052 0.000 1.115 135 D CA -0.035 53.973 54.000 0.013 0.000 0.917 135 D CB 1.796 42.599 40.800 0.006 0.000 1.192 135 D HN 0.118 nan 8.370 nan 0.000 0.428 136 V N 1.145 121.086 119.914 0.046 0.000 2.656 136 V HA 0.303 4.422 4.120 -0.001 0.000 0.307 136 V C 0.003 176.251 176.094 0.257 0.000 1.051 136 V CA -0.691 61.680 62.300 0.119 0.000 0.893 136 V CB 2.112 33.950 31.823 0.024 0.000 0.999 136 V HN 0.444 nan 8.190 nan 0.000 0.426 137 S N 3.852 119.745 115.700 0.323 0.000 2.565 137 S HA 0.584 5.053 4.470 -0.001 0.000 0.290 137 S C -0.448 174.327 174.600 0.291 0.000 1.150 137 S CA -0.528 57.872 58.200 0.333 0.000 1.058 137 S CB 1.422 64.788 63.200 0.275 0.000 1.032 137 S HN 0.513 nan 8.310 nan 0.000 0.510 138 L N 5.309 126.553 121.223 0.035 0.000 2.534 138 L HA 0.223 4.562 4.340 -0.001 0.000 0.271 138 L C -1.394 175.303 176.870 -0.289 0.000 1.178 138 L CA -1.476 53.121 54.840 -0.406 0.000 0.907 138 L CB 0.200 41.988 42.059 -0.452 0.000 1.164 138 L HN 0.431 nan 8.230 nan 0.000 0.482 139 P HA -0.022 nan 4.420 nan 0.000 0.249 139 P C -0.529 176.591 177.300 -0.300 0.000 1.241 139 P CA 0.385 63.349 63.100 -0.228 0.000 0.781 139 P CB 0.086 31.724 31.700 -0.103 0.000 1.088 140 K N -0.470 119.731 120.400 -0.332 0.000 2.572 140 K HA 0.168 4.487 4.320 -0.001 0.000 0.263 140 K C -1.361 175.080 176.600 -0.264 0.000 0.932 140 K CA -0.511 55.607 56.287 -0.282 0.000 0.838 140 K CB 0.685 33.066 32.500 -0.197 0.000 1.366 140 K HN -0.265 nan 8.250 nan 0.000 0.425 141 D N 2.435 122.710 120.400 -0.209 0.000 2.667 141 D HA -0.018 4.621 4.640 -0.001 0.000 0.226 141 D C -0.105 176.104 176.300 -0.152 0.000 1.137 141 D CA 0.670 54.584 54.000 -0.143 0.000 0.855 141 D CB 0.714 41.466 40.800 -0.080 0.000 1.194 141 D HN 0.312 nan 8.370 nan 0.000 0.492 142 L N 0.682 121.816 121.223 -0.147 0.000 2.445 142 L HA 0.551 4.890 4.340 -0.001 0.000 0.262 142 L C -0.649 176.076 176.870 -0.242 0.000 0.974 142 L CA -0.701 54.020 54.840 -0.198 0.000 0.822 142 L CB 2.064 43.984 42.059 -0.232 0.000 1.339 142 L HN 0.438 nan 8.230 nan 0.000 0.409 143 A N 3.440 126.038 122.820 -0.371 0.000 2.356 143 A HA 0.895 5.215 4.320 -0.001 0.000 0.323 143 A C -1.462 175.760 177.584 -0.604 0.000 1.119 143 A CA -0.450 51.189 52.037 -0.664 0.000 0.790 143 A CB 1.734 20.150 19.000 -0.973 0.000 1.273 143 A HN 0.534 nan 8.150 nan 0.000 0.452 144 L N 1.707 122.565 121.223 -0.608 0.000 2.404 144 L HA 0.467 4.806 4.340 -0.001 0.000 0.272 144 L C -0.815 175.813 176.870 -0.403 0.000 0.980 144 L CA 0.127 54.715 54.840 -0.419 0.000 0.836 144 L CB 1.269 43.175 42.059 -0.255 0.000 1.238 144 L HN 0.735 nan 8.230 nan 0.000 0.408 145 F N 3.672 123.499 119.950 -0.205 0.000 2.444 145 F HA 0.301 4.828 4.527 -0.001 0.000 0.331 145 F C -1.526 174.158 175.800 -0.193 0.000 1.167 145 F CA -1.580 56.312 58.000 -0.181 0.000 1.262 145 F CB 0.277 39.202 39.000 -0.125 0.000 1.196 145 F HN 0.287 nan 8.300 nan 0.000 0.583 146 P HA -0.064 nan 4.420 nan 0.000 0.265 146 P C -0.662 176.463 177.300 -0.292 0.000 1.187 146 P CA 0.682 63.607 63.100 -0.291 0.000 0.766 146 P CB 0.127 31.625 31.700 -0.337 0.000 0.820 147 H N -1.359 117.666 119.070 -0.074 0.000 2.899 147 H HA -0.203 4.352 4.556 -0.001 0.000 0.282 147 H C 0.055 175.316 175.328 -0.112 0.000 1.198 147 H CA 0.774 56.749 56.048 -0.123 0.000 1.140 147 H CB -1.778 27.935 29.762 -0.082 0.000 1.317 147 H HN 0.568 nan 8.280 nan 0.000 0.375 148 Q N 0.562 120.333 119.800 -0.047 0.000 2.309 148 Q HA 0.468 4.808 4.340 -0.001 0.000 0.264 148 Q C -0.483 175.462 176.000 -0.092 0.000 1.008 148 Q CA -0.487 55.298 55.803 -0.030 0.000 0.853 148 Q CB 1.752 30.511 28.738 0.034 0.000 1.314 148 Q HN 0.194 nan 8.270 nan 0.000 0.448 149 T N 1.959 116.469 114.554 -0.073 0.000 2.902 149 T HA 0.574 4.924 4.350 -0.001 0.000 0.283 149 T C -1.004 173.659 174.700 -0.061 0.000 1.009 149 T CA -0.415 61.640 62.100 -0.075 0.000 1.051 149 T CB 1.253 70.084 68.868 -0.063 0.000 0.999 149 T HN 0.388 nan 8.240 nan 0.000 0.474 150 V N 2.161 122.035 119.914 -0.066 0.000 2.888 150 V HA 0.523 4.642 4.120 -0.001 0.000 0.309 150 V C -0.497 175.561 176.094 -0.060 0.000 1.114 150 V CA -0.854 61.403 62.300 -0.073 0.000 0.940 150 V CB 2.668 34.426 31.823 -0.108 0.000 1.021 150 V HN 0.958 nan 8.190 nan 0.000 0.426 151 S N 2.235 117.898 115.700 -0.061 0.000 2.549 151 S HA 0.725 5.195 4.470 -0.001 0.000 0.297 151 S C -0.503 174.054 174.600 -0.072 0.000 1.115 151 S CA -0.573 57.595 58.200 -0.053 0.000 1.059 151 S CB 1.907 65.073 63.200 -0.056 0.000 1.046 151 S HN 0.952 nan 8.310 nan 0.000 0.506 152 V N 1.713 121.594 119.914 -0.055 0.000 2.495 152 V HA 0.671 4.790 4.120 -0.001 0.000 0.298 152 V C -0.351 175.700 176.094 -0.073 0.000 1.031 152 V CA -0.258 61.985 62.300 -0.096 0.000 0.871 152 V CB 1.452 33.136 31.823 -0.231 0.000 0.988 152 V HN 0.803 nan 8.190 nan 0.000 0.432 153 T N 8.218 122.721 114.554 -0.085 0.000 2.817 153 T HA 0.611 4.961 4.350 -0.001 0.000 0.293 153 T C -0.259 174.396 174.700 -0.074 0.000 0.964 153 T CA -0.079 61.971 62.100 -0.084 0.000 1.085 153 T CB 0.643 69.474 68.868 -0.061 0.000 0.921 153 T HN 0.666 nan 8.240 nan 0.000 0.502 154 L N 3.282 124.434 121.223 -0.119 0.000 2.356 154 L HA 0.475 4.814 4.340 -0.001 0.000 0.277 154 L C 1.216 178.116 176.870 0.051 0.000 0.996 154 L CA -0.785 54.017 54.840 -0.062 0.000 0.822 154 L CB 1.792 43.697 42.059 -0.256 0.000 1.256 154 L HN 0.799 nan 8.230 nan 0.000 0.413 155 T N -1.859 112.778 114.554 0.139 0.000 3.003 155 T HA 0.159 4.508 4.350 -0.001 0.000 0.261 155 T C 0.562 175.393 174.700 0.218 0.000 1.003 155 T CA -0.174 62.025 62.100 0.164 0.000 0.917 155 T CB 0.339 69.262 68.868 0.091 0.000 1.084 155 T HN 0.148 nan 8.240 nan 0.000 0.522 156 V N 4.381 124.454 119.914 0.265 0.000 2.617 156 V HA 0.202 4.321 4.120 -0.001 0.000 0.304 156 V C -2.222 173.993 176.094 0.201 0.000 1.040 156 V CA -1.158 61.278 62.300 0.226 0.000 1.149 156 V CB 0.489 32.442 31.823 0.217 0.000 0.914 156 V HN 0.330 nan 8.190 nan 0.000 0.487 157 P HA 0.299 nan 4.420 nan 0.000 0.282 157 P C -2.584 174.610 177.300 -0.177 0.000 1.274 157 P CA -1.510 61.561 63.100 -0.048 0.000 0.770 157 P CB 0.290 31.977 31.700 -0.021 0.000 0.867 158 P HA 0.150 nan 4.420 nan 0.000 0.269 158 P C -2.262 174.940 177.300 -0.163 0.000 1.215 158 P CA -0.957 61.857 63.100 -0.477 0.000 0.780 158 P CB -0.906 30.281 31.700 -0.855 0.000 0.898 159 P HA 0.071 nan 4.420 nan 0.000 0.270 159 P C -0.287 177.016 177.300 0.005 0.000 1.227 159 P CA 0.394 63.478 63.100 -0.026 0.000 0.788 159 P CB 0.407 32.080 31.700 -0.046 0.000 0.926 160 S N 0.643 116.319 115.700 -0.040 0.000 2.472 160 S HA 0.669 5.139 4.470 -0.001 0.000 0.303 160 S C -0.504 174.054 174.600 -0.070 0.000 1.099 160 S CA -0.512 57.678 58.200 -0.015 0.000 1.077 160 S CB 0.133 63.315 63.200 -0.030 0.000 1.031 160 S HN 0.194 nan 8.310 nan 0.000 0.487 161 I N 4.288 124.843 120.570 -0.025 0.000 2.500 161 I HA 0.319 4.489 4.170 -0.001 0.000 0.286 161 I C -2.560 173.576 176.117 0.031 0.000 1.063 161 I CA -2.329 58.934 61.300 -0.063 0.000 1.062 161 I CB 2.103 39.966 38.000 -0.228 0.000 1.223 161 I HN 0.361 nan 8.210 nan 0.000 0.435 162 P HA 0.009 nan 4.420 nan 0.000 0.266 162 P C 0.003 177.240 177.300 -0.105 0.000 1.193 162 P CA 0.631 63.599 63.100 -0.221 0.000 0.770 162 P CB 0.134 31.650 31.700 -0.305 0.000 0.836 163 H N -2.036 117.003 119.070 -0.052 0.000 3.631 163 H HA -0.192 4.363 4.556 -0.001 0.000 0.202 163 H C -0.010 174.952 175.328 -0.610 0.000 1.029 163 H CA 1.190 57.046 56.048 -0.320 0.000 1.208 163 H CB -2.155 27.426 29.762 -0.301 0.000 1.124 163 H HN 0.668 nan 8.280 nan 0.000 0.329 164 H N 0.105 119.149 119.070 -0.043 0.000 2.573 164 H HA 0.671 5.227 4.556 -0.001 0.000 0.351 164 H C 0.560 175.939 175.328 0.084 0.000 1.163 164 H CA -0.672 55.417 56.048 0.068 0.000 1.205 164 H CB 1.248 31.141 29.762 0.219 0.000 1.605 164 H HN -0.051 nan 8.280 nan 0.000 0.525 165 R N 2.408 123.013 120.500 0.175 0.000 2.422 165 R HA 0.285 4.624 4.340 -0.001 0.000 0.307 165 R C -2.961 173.332 176.300 -0.012 0.000 1.004 165 R CA -2.561 53.577 56.100 0.063 0.000 0.882 165 R CB 1.001 31.320 30.300 0.032 0.000 1.164 165 R HN 0.491 nan 8.270 nan 0.000 0.489 166 P HA 0.049 nan 4.420 nan 0.000 0.262 166 P C -0.571 176.637 177.300 -0.154 0.000 1.199 166 P CA 0.562 63.390 63.100 -0.454 0.000 0.763 166 P CB 0.576 31.965 31.700 -0.518 0.000 0.790 167 T N 4.542 119.022 114.554 -0.124 0.000 2.876 167 T HA 0.470 4.820 4.350 -0.001 0.000 0.289 167 T C 0.036 174.668 174.700 -0.113 0.000 1.014 167 T CA -0.533 61.501 62.100 -0.109 0.000 0.986 167 T CB 0.953 69.746 68.868 -0.124 0.000 1.021 167 T HN 0.108 nan 8.240 nan 0.000 0.458 168 I N 3.270 123.686 120.570 -0.257 0.000 2.342 168 I HA 0.456 4.625 4.170 -0.001 0.000 0.291 168 I C -0.569 175.232 176.117 -0.526 0.000 1.010 168 I CA -0.444 60.700 61.300 -0.260 0.000 1.308 168 I CB 0.240 38.066 38.000 -0.290 0.000 1.400 168 I HN 0.559 nan 8.210 nan 0.000 0.488 169 F N 2.613 122.453 119.950 -0.184 0.000 2.611 169 F HA 0.681 5.208 4.527 -0.001 0.000 0.324 169 F C 1.007 176.721 175.800 -0.143 0.000 1.061 169 F CA -0.644 57.244 58.000 -0.187 0.000 0.954 169 F CB 1.384 40.255 39.000 -0.215 0.000 1.301 169 F HN 0.466 nan 8.300 nan 0.000 0.482 170 G N 0.361 109.237 108.800 0.127 0.000 2.621 170 G HA2 0.553 4.513 3.960 -0.001 0.000 0.271 170 G HA3 0.553 4.513 3.960 -0.001 0.000 0.271 170 G C -0.860 174.186 174.900 0.243 0.000 1.236 170 G CA -0.698 44.503 45.100 0.167 0.000 0.958 170 G HN 0.555 nan 8.290 nan 0.000 0.512 171 R N -0.976 119.611 120.500 0.145 0.000 2.532 171 R HA 0.347 4.687 4.340 -0.001 0.000 0.295 171 R C 1.520 177.781 176.300 -0.064 0.000 0.968 171 R CA -0.004 56.136 56.100 0.067 0.000 0.916 171 R CB 1.776 32.086 30.300 0.017 0.000 1.124 171 R HN 0.620 nan 8.270 nan 0.000 0.463 172 S N 0.935 116.562 115.700 -0.123 0.000 2.406 172 S HA -0.084 4.385 4.470 -0.001 0.000 0.228 172 S C 1.951 176.415 174.600 -0.226 0.000 1.020 172 S CA 0.860 58.848 58.200 -0.354 0.000 0.965 172 S CB -0.230 62.855 63.200 -0.193 0.000 0.798 172 S HN 0.801 nan 8.310 nan 0.000 0.488 173 G N 2.319 111.051 108.800 -0.113 0.000 2.513 173 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.219 173 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.219 173 G C 1.448 176.310 174.900 -0.064 0.000 1.160 173 G CA 1.170 46.230 45.100 -0.068 0.000 0.767 173 G HN 0.517 nan 8.290 nan 0.000 0.571 174 L N 0.444 121.633 121.223 -0.056 0.000 2.109 174 L HA 0.031 4.370 4.340 -0.001 0.000 0.207 174 L C 3.403 180.239 176.870 -0.056 0.000 1.086 174 L CA 0.782 55.606 54.840 -0.026 0.000 0.760 174 L CB -0.340 41.731 42.059 0.021 0.000 0.910 174 L HN 0.329 nan 8.230 nan 0.000 0.437 175 A N -0.352 122.373 122.820 -0.158 0.000 1.933 175 A HA -0.223 4.097 4.320 -0.001 0.000 0.218 175 A C 2.258 179.764 177.584 -0.130 0.000 1.175 175 A CA 1.360 53.283 52.037 -0.189 0.000 0.628 175 A CB -0.354 18.340 19.000 -0.510 0.000 0.814 175 A HN 0.258 nan 8.150 nan 0.000 0.444 176 M N -0.389 119.132 119.600 -0.132 0.000 2.202 176 M HA -0.172 4.307 4.480 -0.001 0.000 0.262 176 M C 1.750 178.028 176.300 -0.037 0.000 1.063 176 M CA 1.372 56.627 55.300 -0.075 0.000 1.097 176 M CB -1.327 31.236 32.600 -0.062 0.000 1.382 176 M HN 0.522 nan 8.290 nan 0.000 0.413 177 Q N -0.940 118.845 119.800 -0.024 0.000 2.322 177 Q HA 0.226 4.566 4.340 -0.001 0.000 0.203 177 Q C 1.048 177.061 176.000 0.022 0.000 0.923 177 Q CA 0.389 56.193 55.803 0.002 0.000 0.949 177 Q CB 0.118 28.861 28.738 0.008 0.000 1.039 177 Q HN 0.726 nan 8.270 nan 0.000 0.496 178 G N 0.616 109.435 108.800 0.032 0.000 2.176 178 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.253 178 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.253 178 G C 0.051 175.051 174.900 0.167 0.000 0.979 178 G CA -0.351 44.808 45.100 0.097 0.000 0.641 178 G HN 0.275 nan 8.290 nan 0.000 0.530 179 I N 1.571 122.203 120.570 0.104 0.000 2.321 179 I HA 0.510 4.679 4.170 -0.001 0.000 0.291 179 I C 0.532 176.738 176.117 0.148 0.000 0.998 179 I CA -0.649 60.727 61.300 0.127 0.000 1.227 179 I CB 0.988 39.029 38.000 0.068 0.000 1.368 179 I HN 0.022 nan 8.210 nan 0.000 0.466 180 L N 6.451 127.818 121.223 0.240 0.000 2.346 180 L HA 0.588 4.927 4.340 -0.001 0.000 0.274 180 L C -0.282 176.697 176.870 0.181 0.000 1.007 180 L CA -1.034 53.941 54.840 0.226 0.000 0.818 180 L CB 2.429 44.654 42.059 0.277 0.000 1.284 180 L HN 0.151 nan 8.230 nan 0.000 0.424 181 V N 2.431 122.429 119.914 0.140 0.000 2.509 181 V HA 0.197 4.316 4.120 -0.001 0.000 0.284 181 V C 0.314 176.422 176.094 0.024 0.000 1.047 181 V CA -0.685 61.652 62.300 0.061 0.000 0.952 181 V CB 1.595 33.420 31.823 0.004 0.000 0.988 181 V HN 0.626 nan 8.190 nan 0.000 0.469 182 K N 6.404 126.795 120.400 -0.014 0.000 2.310 182 K HA 0.293 4.612 4.320 -0.001 0.000 0.290 182 K C -2.475 174.028 176.600 -0.162 0.000 1.077 182 K CA -1.524 54.731 56.287 -0.054 0.000 0.922 182 K CB 0.883 33.362 32.500 -0.035 0.000 1.057 182 K HN 0.369 nan 8.250 nan 0.000 0.479 183 P HA -0.038 nan 4.420 nan 0.000 0.265 183 P C -0.644 176.399 177.300 -0.428 0.000 1.193 183 P CA -0.396 62.407 63.100 -0.494 0.000 0.765 183 P CB 0.369 31.673 31.700 -0.661 0.000 0.823 184 C N 1.901 120.930 119.300 -0.450 0.000 3.320 184 C HA 0.547 5.007 4.460 -0.001 0.000 0.335 184 C C -0.714 174.122 174.990 -0.257 0.000 1.430 184 C CA -1.220 57.610 59.018 -0.313 0.000 1.271 184 C CB 1.611 29.230 27.740 -0.202 0.000 1.609 184 C HN 0.358 nan 8.230 nan 0.000 0.457 185 R N 0.991 121.399 120.500 -0.153 0.000 2.489 185 R HA 0.136 4.475 4.340 -0.001 0.000 0.287 185 R C -0.694 175.618 176.300 0.020 0.000 1.053 185 R CA -0.061 56.000 56.100 -0.064 0.000 1.036 185 R CB 0.391 30.670 30.300 -0.035 0.000 0.966 185 R HN 0.838 nan 8.270 nan 0.000 0.432 186 W N 6.115 127.327 121.300 -0.148 0.000 2.316 186 W HA 0.232 4.892 4.660 -0.001 0.000 0.339 186 W C -0.297 176.170 176.519 -0.086 0.000 1.002 186 W CA -1.003 56.272 57.345 -0.117 0.000 1.465 186 W CB 0.088 29.466 29.460 -0.137 0.000 1.300 186 W HN 0.490 nan 8.180 nan 0.000 0.378 187 R N 2.491 123.162 120.500 0.284 0.000 2.549 187 R HA 0.263 4.602 4.340 -0.001 0.000 0.259 187 R C 1.645 178.038 176.300 0.156 0.000 1.095 187 R CA -0.964 55.222 56.100 0.143 0.000 1.148 187 R CB 0.780 31.126 30.300 0.078 0.000 1.181 187 R HN 0.130 nan 8.270 nan 0.000 0.571 188 R N 1.036 121.577 120.500 0.068 0.000 2.136 188 R HA -0.134 4.205 4.340 -0.001 0.000 0.242 188 R C 1.243 177.592 176.300 0.082 0.000 1.131 188 R CA 2.230 58.356 56.100 0.044 0.000 0.937 188 R CB -1.238 29.074 30.300 0.021 0.000 0.863 188 R HN 0.857 nan 8.270 nan 0.000 0.435 189 G N -0.635 108.218 108.800 0.087 0.000 3.474 189 G HA2 0.418 4.377 3.960 -0.001 0.000 0.269 189 G HA3 0.418 4.377 3.960 -0.001 0.000 0.269 189 G C -0.078 174.905 174.900 0.138 0.000 1.339 189 G CA 0.466 45.622 45.100 0.093 0.000 1.258 189 G HN 0.672 nan 8.290 nan 0.000 0.560 190 G N -1.778 107.178 108.800 0.260 0.000 2.707 190 G HA2 0.194 4.154 3.960 -0.001 0.000 0.686 190 G HA3 0.194 4.154 3.960 -0.001 0.000 0.686 190 G C -0.899 174.038 174.900 0.061 0.000 1.315 190 G CA -0.280 44.984 45.100 0.274 0.000 0.832 190 G HN 1.219 nan 8.290 nan 0.000 0.573 191 V N 0.379 120.165 119.914 -0.213 0.000 3.078 191 V HA 0.783 4.903 4.120 -0.001 0.000 0.311 191 V C -1.246 174.686 176.094 -0.270 0.000 1.138 191 V CA -0.867 61.242 62.300 -0.318 0.000 1.007 191 V CB 2.223 33.625 31.823 -0.702 0.000 1.045 191 V HN 0.879 nan 8.190 nan 0.000 0.432 192 D N 3.365 123.650 120.400 -0.192 0.000 2.381 192 D HA 0.388 5.027 4.640 -0.001 0.000 0.235 192 D C -0.710 175.503 176.300 -0.145 0.000 1.068 192 D CA -0.023 53.890 54.000 -0.145 0.000 0.832 192 D CB 2.104 42.848 40.800 -0.093 0.000 1.101 192 D HN 0.361 nan 8.370 nan 0.000 0.515 193 V N 2.114 121.955 119.914 -0.122 0.000 2.461 193 V HA 0.116 4.235 4.120 -0.001 0.000 0.275 193 V C 0.734 176.819 176.094 -0.015 0.000 1.047 193 V CA -0.233 62.017 62.300 -0.084 0.000 0.955 193 V CB 1.440 33.248 31.823 -0.026 0.000 0.988 193 V HN 0.415 nan 8.190 nan 0.000 0.471 194 S N 6.298 121.978 115.700 -0.034 0.000 2.430 194 S HA 0.613 5.083 4.470 -0.001 0.000 0.289 194 S C -0.342 174.269 174.600 0.018 0.000 1.143 194 S CA -0.442 57.750 58.200 -0.014 0.000 1.067 194 S CB 0.109 63.293 63.200 -0.026 0.000 0.964 194 S HN 0.489 nan 8.310 nan 0.000 0.485 195 L N 3.474 124.709 121.223 0.021 0.000 2.334 195 L HA 0.631 4.970 4.340 -0.001 0.000 0.276 195 L C -0.187 176.676 176.870 -0.011 0.000 1.014 195 L CA -0.726 54.136 54.840 0.037 0.000 0.815 195 L CB 1.984 44.072 42.059 0.050 0.000 1.268 195 L HN 0.433 nan 8.230 nan 0.000 0.428 196 T N 0.695 115.251 114.554 0.004 0.000 2.879 196 T HA 0.223 4.573 4.350 -0.001 0.000 0.290 196 T C -0.406 174.220 174.700 -0.124 0.000 0.993 196 T CA -0.590 61.431 62.100 -0.133 0.000 0.975 196 T CB 1.600 70.297 68.868 -0.285 0.000 0.981 196 T HN 0.408 nan 8.240 nan 0.000 0.439 197 N N 2.191 120.771 118.700 -0.199 0.000 2.469 197 N HA 0.235 4.974 4.740 -0.001 0.000 0.239 197 N C -0.037 175.345 175.510 -0.214 0.000 1.053 197 N CA -0.910 52.060 53.050 -0.134 0.000 0.937 197 N CB -0.139 38.256 38.487 -0.154 0.000 1.163 197 N HN 0.477 nan 8.380 nan 0.000 0.509 198 F N 0.580 120.510 119.950 -0.034 0.000 2.710 198 F HA 0.036 4.562 4.527 -0.001 0.000 0.298 198 F C 1.816 177.578 175.800 -0.063 0.000 1.137 198 F CA 0.003 57.995 58.000 -0.013 0.000 1.444 198 F CB -0.167 38.846 39.000 0.022 0.000 1.111 198 F HN 0.361 nan 8.300 nan 0.000 0.580 199 S N 0.087 115.814 115.700 0.046 0.000 2.641 199 S HA 0.023 4.493 4.470 -0.001 0.000 0.261 199 S C 0.900 175.417 174.600 -0.137 0.000 1.257 199 S CA -0.062 58.131 58.200 -0.011 0.000 0.983 199 S CB 0.711 63.913 63.200 0.003 0.000 0.990 199 S HN 0.314 nan 8.310 nan 0.000 0.572 200 D N -1.219 119.134 120.400 -0.078 0.000 2.339 200 D HA 0.105 4.744 4.640 -0.001 0.000 0.217 200 D C 0.295 176.557 176.300 -0.063 0.000 1.050 200 D CA 0.286 54.235 54.000 -0.085 0.000 0.856 200 D CB -0.104 40.688 40.800 -0.014 0.000 0.922 200 D HN 0.508 nan 8.370 nan 0.000 0.518 201 Q N -0.127 119.641 119.800 -0.053 0.000 2.387 201 Q HA 0.331 4.671 4.340 -0.001 0.000 0.273 201 Q C -0.537 175.443 176.000 -0.034 0.000 1.089 201 Q CA -0.749 55.046 55.803 -0.014 0.000 0.824 201 Q CB 2.077 30.827 28.738 0.021 0.000 1.367 201 Q HN 0.012 nan 8.270 nan 0.000 0.443 202 T N 1.022 115.573 114.554 -0.006 0.000 2.946 202 T HA 0.090 4.439 4.350 -0.001 0.000 0.312 202 T C -0.125 174.489 174.700 -0.143 0.000 1.066 202 T CA 0.117 62.138 62.100 -0.131 0.000 1.138 202 T CB 0.177 68.936 68.868 -0.183 0.000 1.014 202 T HN 0.217 nan 8.240 nan 0.000 0.544 203 V N 4.244 123.998 119.914 -0.266 0.000 2.448 203 V HA 0.485 4.604 4.120 -0.001 0.000 0.295 203 V C -0.542 175.375 176.094 -0.295 0.000 1.025 203 V CA -0.838 61.376 62.300 -0.142 0.000 0.859 203 V CB 1.187 32.962 31.823 -0.080 0.000 0.988 203 V HN 0.713 nan 8.190 nan 0.000 0.431 204 F N 4.782 124.677 119.950 -0.091 0.000 2.421 204 F HA 0.666 5.193 4.527 -0.001 0.000 0.337 204 F C 0.066 175.816 175.800 -0.084 0.000 1.105 204 F CA -0.578 57.360 58.000 -0.103 0.000 1.049 204 F CB 1.435 40.384 39.000 -0.085 0.000 1.139 204 F HN 0.151 nan 8.300 nan 0.000 0.479 205 L N 3.474 124.727 121.223 0.050 0.000 2.385 205 L HA 0.440 4.779 4.340 -0.001 0.000 0.273 205 L C -0.707 176.154 176.870 -0.014 0.000 0.990 205 L CA -1.003 53.838 54.840 0.001 0.000 0.821 205 L CB 1.810 43.827 42.059 -0.071 0.000 1.279 205 L HN 0.523 nan 8.230 nan 0.000 0.412 206 N N 2.190 120.889 118.700 -0.002 0.000 2.530 206 N HA 0.153 4.892 4.740 -0.001 0.000 0.277 206 N C -0.302 175.159 175.510 -0.081 0.000 1.168 206 N CA -0.409 52.631 53.050 -0.017 0.000 0.979 206 N CB 1.269 39.771 38.487 0.026 0.000 1.141 206 N HN 0.432 nan 8.380 nan 0.000 0.459 207 K N 1.348 121.658 120.400 -0.151 0.000 2.550 207 K HA -0.172 4.148 4.320 -0.001 0.000 0.280 207 K C -0.314 176.131 176.600 -0.258 0.000 0.987 207 K CA 0.732 56.800 56.287 -0.366 0.000 1.048 207 K CB 0.014 32.198 32.500 -0.525 0.000 0.879 207 K HN 0.647 nan 8.250 nan 0.000 0.491 208 Y N -1.585 118.704 120.300 -0.018 0.000 4.936 208 Y HA -0.335 4.215 4.550 -0.001 0.000 0.266 208 Y C 0.313 176.238 175.900 0.042 0.000 0.909 208 Y CA 0.984 59.096 58.100 0.020 0.000 1.828 208 Y CB -1.567 36.906 38.460 0.021 0.000 1.283 208 Y HN 0.731 nan 8.280 nan 0.000 0.511 209 R N 3.098 123.671 120.500 0.122 0.000 2.543 209 R HA 0.353 4.692 4.340 -0.001 0.000 0.277 209 R C -0.229 176.186 176.300 0.193 0.000 1.074 209 R CA -0.254 55.922 56.100 0.127 0.000 1.076 209 R CB 0.517 30.861 30.300 0.073 0.000 0.993 209 R HN 0.143 nan 8.270 nan 0.000 0.459 210 R N 4.384 124.992 120.500 0.180 0.000 2.316 210 R HA 0.123 4.462 4.340 -0.001 0.000 0.314 210 R C -0.136 176.306 176.300 0.237 0.000 1.069 210 R CA 0.169 56.389 56.100 0.199 0.000 0.959 210 R CB 0.159 30.523 30.300 0.106 0.000 0.987 210 R HN 0.863 nan 8.270 nan 0.000 0.446 211 F N 0.064 120.023 119.950 0.014 0.000 2.746 211 F HA 0.305 4.831 4.527 -0.001 0.000 0.320 211 F C 0.153 175.958 175.800 0.009 0.000 1.097 211 F CA -0.771 57.230 58.000 0.002 0.000 1.195 211 F CB 0.438 39.426 39.000 -0.020 0.000 1.056 211 F HN 0.469 nan 8.300 nan 0.000 0.562 212 C N 0.212 119.212 119.300 -0.500 0.000 3.253 212 C HA 0.699 5.159 4.460 -0.001 0.000 0.361 212 C C -1.767 173.071 174.990 -0.254 0.000 1.498 212 C CA -0.747 58.020 59.018 -0.420 0.000 1.163 212 C CB 1.181 28.503 27.740 -0.696 0.000 1.687 212 C HN 0.705 nan 8.230 nan 0.000 0.430 213 Q N 0.863 120.581 119.800 -0.138 0.000 2.377 213 Q HA 0.742 5.081 4.340 -0.001 0.000 0.279 213 Q C -1.934 174.086 176.000 0.034 0.000 1.049 213 Q CA -0.677 55.109 55.803 -0.029 0.000 0.825 213 Q CB 2.127 30.867 28.738 0.004 0.000 1.401 213 Q HN 1.027 nan 8.270 nan 0.000 0.404 214 L N 2.163 123.429 121.223 0.073 0.000 2.282 214 L HA 0.652 4.991 4.340 -0.001 0.000 0.288 214 L C -1.568 175.345 176.870 0.072 0.000 1.033 214 L CA -0.397 54.496 54.840 0.087 0.000 0.807 214 L CB 1.760 43.892 42.059 0.121 0.000 1.209 214 L HN 0.626 nan 8.230 nan 0.000 0.423 215 V N 5.718 125.662 119.914 0.051 0.000 2.588 215 V HA 0.326 4.445 4.120 -0.001 0.000 0.304 215 V C -1.003 175.113 176.094 0.037 0.000 1.042 215 V CA -0.502 61.857 62.300 0.099 0.000 0.877 215 V CB 1.571 33.424 31.823 0.051 0.000 0.996 215 V HN 0.549 nan 8.190 nan 0.000 0.425 216 Y N 4.892 125.321 120.300 0.216 0.000 2.691 216 Y HA 0.444 4.993 4.550 -0.001 0.000 0.338 216 Y C 0.441 176.588 175.900 0.411 0.000 1.148 216 Y CA -0.296 57.960 58.100 0.260 0.000 1.430 216 Y CB 0.352 38.932 38.460 0.201 0.000 1.303 216 Y HN 0.446 nan 8.280 nan 0.000 0.499 217 L N 3.385 124.833 121.223 0.376 0.000 2.416 217 L HA 0.091 4.430 4.340 -0.001 0.000 0.272 217 L C 1.099 178.259 176.870 0.485 0.000 1.161 217 L CA -0.252 54.865 54.840 0.461 0.000 0.845 217 L CB 0.312 42.549 42.059 0.297 0.000 1.119 217 L HN 0.555 nan 8.230 nan 0.000 0.464 218 H N 4.227 123.564 119.070 0.446 0.000 2.929 218 H HA -0.054 4.501 4.556 -0.001 0.000 0.358 218 H C 0.744 176.015 175.328 -0.094 0.000 1.111 218 H CA 0.563 56.533 56.048 -0.130 0.000 1.409 218 H CB 1.044 30.718 29.762 -0.147 0.000 1.373 218 H HN 0.681 nan 8.280 nan 0.000 0.610 219 K N 3.680 123.678 120.400 -0.670 0.000 2.288 219 K HA -0.128 4.192 4.320 -0.001 0.000 0.201 219 K C 1.107 177.634 176.600 -0.122 0.000 1.048 219 K CA 0.987 57.086 56.287 -0.313 0.000 0.956 219 K CB -0.084 32.206 32.500 -0.351 0.000 0.746 219 K HN 0.574 nan 8.250 nan 0.000 0.461 220 H N 1.097 120.156 119.070 -0.018 0.000 2.518 220 H HA -0.058 4.497 4.556 -0.001 0.000 0.292 220 H C 0.991 176.221 175.328 -0.162 0.000 1.068 220 H CA 0.941 56.945 56.048 -0.073 0.000 1.275 220 H CB -0.207 29.502 29.762 -0.089 0.000 1.375 220 H HN 0.422 nan 8.280 nan 0.000 0.563 221 H N -0.299 118.910 119.070 0.233 0.000 2.536 221 H HA 0.228 4.783 4.556 -0.001 0.000 0.276 221 H C 0.372 175.765 175.328 0.110 0.000 1.019 221 H CA 0.090 56.226 56.048 0.146 0.000 1.159 221 H CB 0.483 30.441 29.762 0.326 0.000 1.373 221 H HN 0.163 nan 8.280 nan 0.000 0.584 222 L N 0.691 122.008 121.223 0.156 0.000 2.349 222 L HA 0.374 4.713 4.340 -0.001 0.000 0.278 222 L C 0.151 177.059 176.870 0.064 0.000 0.996 222 L CA -0.360 54.541 54.840 0.103 0.000 0.825 222 L CB 2.480 44.587 42.059 0.080 0.000 1.243 222 L HN -0.067 nan 8.230 nan 0.000 0.412 223 T N -0.641 113.937 114.554 0.040 0.000 2.896 223 T HA 0.324 4.674 4.350 -0.001 0.000 0.297 223 T C 0.567 175.275 174.700 0.014 0.000 1.108 223 T CA -0.179 61.961 62.100 0.067 0.000 1.004 223 T CB 1.808 70.725 68.868 0.083 0.000 1.159 223 T HN 0.614 nan 8.240 nan 0.000 0.499 224 S N 1.482 117.180 115.700 -0.003 0.000 2.556 224 S HA 0.352 4.821 4.470 -0.001 0.000 0.216 224 S C -0.108 174.336 174.600 -0.260 0.000 0.970 224 S CA -0.427 57.674 58.200 -0.165 0.000 0.912 224 S CB -0.430 62.604 63.200 -0.276 0.000 0.790 224 S HN 0.487 nan 8.310 nan 0.000 0.504 225 F N 2.188 122.132 119.950 -0.010 0.000 2.404 225 F HA 0.473 5.000 4.527 -0.001 0.000 0.354 225 F C -0.167 175.636 175.800 0.005 0.000 1.122 225 F CA -1.484 56.544 58.000 0.047 0.000 1.080 225 F CB 0.491 39.511 39.000 0.033 0.000 1.131 225 F HN 0.029 nan 8.300 nan 0.000 0.471 226 Y N 2.289 122.677 120.300 0.146 0.000 2.544 226 Y HA 0.343 4.892 4.550 -0.001 0.000 0.330 226 Y C 0.749 176.707 175.900 0.097 0.000 1.136 226 Y CA 0.050 58.210 58.100 0.100 0.000 1.417 226 Y CB 0.384 38.887 38.460 0.072 0.000 1.229 226 Y HN 0.637 nan 8.280 nan 0.000 0.532 227 S N 2.206 117.986 115.700 0.134 0.000 2.661 227 S HA 0.445 4.914 4.470 -0.001 0.000 0.268 227 S C -2.611 171.937 174.600 -0.087 0.000 1.162 227 S CA -1.359 56.854 58.200 0.022 0.000 0.817 227 S CB 1.614 64.801 63.200 -0.022 0.000 1.141 227 S HN 0.170 nan 8.310 nan 0.000 0.477 228 P HA -0.012 nan 4.420 nan 0.000 0.223 228 P C 0.485 177.637 177.300 -0.247 0.000 1.144 228 P CA 1.129 64.102 63.100 -0.213 0.000 0.783 228 P CB -0.289 31.237 31.700 -0.289 0.000 0.771 229 H N -1.727 117.248 119.070 -0.159 0.000 2.517 229 H HA 0.328 4.884 4.556 -0.001 0.000 0.282 229 H C 0.771 175.370 175.328 -1.216 0.000 1.023 229 H CA 0.243 55.916 56.048 -0.625 0.000 1.169 229 H CB 0.032 29.488 29.762 -0.511 0.000 1.454 229 H HN 0.186 nan 8.280 nan 0.000 0.556 230 S N 0.387 115.762 115.700 -0.542 0.000 2.651 230 S HA 0.446 4.916 4.470 -0.001 0.000 0.279 230 S C -1.516 173.152 174.600 0.113 0.000 1.148 230 S CA -0.931 57.066 58.200 -0.338 0.000 0.837 230 S CB 3.703 66.778 63.200 -0.208 0.000 1.138 230 S HN 0.096 nan 8.310 nan 0.000 0.478 231 D N -0.121 120.406 120.400 0.212 0.000 2.616 231 D HA 0.534 5.174 4.640 -0.001 0.000 0.238 231 D C 0.374 176.751 176.300 0.128 0.000 1.354 231 D CA -0.282 53.898 54.000 0.299 0.000 0.970 231 D CB 1.805 42.968 40.800 0.605 0.000 1.369 231 D HN 0.691 nan 8.370 nan 0.000 0.585 232 A N 2.325 125.164 122.820 0.032 0.000 2.206 232 A HA 0.236 4.556 4.320 -0.001 0.000 0.211 232 A C 1.749 179.365 177.584 0.052 0.000 1.158 232 A CA 1.011 53.022 52.037 -0.044 0.000 0.761 232 A CB -0.079 18.855 19.000 -0.110 0.000 0.801 232 A HN 0.534 nan 8.150 nan 0.000 0.473 233 G N -1.162 107.714 108.800 0.128 0.000 2.848 233 G HA2 0.188 4.147 3.960 -0.001 0.000 0.208 233 G HA3 0.188 4.147 3.960 -0.001 0.000 0.208 233 G C 1.019 175.940 174.900 0.035 0.000 1.152 233 G CA 0.996 46.174 45.100 0.130 0.000 0.789 233 G HN 0.281 nan 8.290 nan 0.000 0.531 234 V N -0.177 119.698 119.914 -0.066 0.000 2.690 234 V HA 0.330 4.450 4.120 -0.001 0.000 0.240 234 V C 1.157 177.139 176.094 -0.186 0.000 1.078 234 V CA 0.674 62.835 62.300 -0.231 0.000 1.102 234 V CB -0.114 31.432 31.823 -0.462 0.000 0.800 234 V HN 0.142 nan 8.190 nan 0.000 0.479 235 L N -0.706 120.434 121.223 -0.138 0.000 2.298 235 L HA 0.703 5.042 4.340 -0.001 0.000 0.268 235 L C 0.726 177.535 176.870 -0.103 0.000 1.010 235 L CA -0.627 54.116 54.840 -0.162 0.000 0.812 235 L CB 0.938 42.909 42.059 -0.145 0.000 1.331 235 L HN 0.251 nan 8.230 nan 0.000 0.450 236 G N 0.464 109.198 108.800 -0.110 0.000 2.491 236 G HA2 0.272 4.232 3.960 -0.001 0.000 0.238 236 G HA3 0.272 4.232 3.960 -0.001 0.000 0.238 236 G C -2.365 172.508 174.900 -0.044 0.000 1.277 236 G CA -0.674 44.385 45.100 -0.069 0.000 0.851 236 G HN 0.363 nan 8.290 nan 0.000 0.573 237 P HA -0.020 nan 4.420 nan 0.000 0.261 237 P C 0.564 177.857 177.300 -0.012 0.000 1.165 237 P CA 0.446 63.548 63.100 0.003 0.000 0.759 237 P CB 0.837 32.545 31.700 0.014 0.000 0.772 238 R N -0.364 120.129 120.500 -0.013 0.000 1.904 238 R HA -0.046 4.294 4.340 -0.001 0.000 0.259 238 R C -0.363 175.914 176.300 -0.038 0.000 0.534 238 R CA 0.562 56.647 56.100 -0.024 0.000 1.597 238 R CB -1.368 28.918 30.300 -0.023 0.000 1.413 238 R HN 0.524 nan 8.270 nan 0.000 0.415 239 S N 0.769 116.442 115.700 -0.045 0.000 2.547 239 S HA 0.673 5.142 4.470 -0.001 0.000 0.281 239 S C -0.886 173.681 174.600 -0.056 0.000 1.118 239 S CA -0.829 57.346 58.200 -0.042 0.000 0.947 239 S CB 2.003 65.193 63.200 -0.017 0.000 1.053 239 S HN 0.212 nan 8.310 nan 0.000 0.482 240 L N 2.327 123.507 121.223 -0.071 0.000 2.334 240 L HA 0.622 4.962 4.340 -0.001 0.000 0.272 240 L C -0.511 176.386 176.870 0.046 0.000 1.020 240 L CA -0.900 53.899 54.840 -0.070 0.000 0.812 240 L CB 0.696 42.628 42.059 -0.212 0.000 1.264 240 L HN 0.626 nan 8.230 nan 0.000 0.439 241 F N 2.988 122.906 119.950 -0.055 0.000 2.467 241 F HA 0.333 4.860 4.527 -0.001 0.000 0.362 241 F C 0.339 176.173 175.800 0.057 0.000 1.090 241 F CA -0.307 57.698 58.000 0.008 0.000 1.202 241 F CB 0.468 39.434 39.000 -0.057 0.000 1.113 241 F HN 0.446 nan 8.300 nan 0.000 0.541 242 R N 7.670 127.859 120.500 -0.519 0.000 2.343 242 R HA 0.363 4.702 4.340 -0.001 0.000 0.320 242 R C -1.365 174.473 176.300 -0.771 0.000 0.956 242 R CA -0.763 54.930 56.100 -0.677 0.000 0.836 242 R CB 0.600 30.689 30.300 -0.352 0.000 1.151 242 R HN 0.797 nan 8.270 nan 0.000 0.450 243 W N 3.373 124.298 121.300 -0.625 0.000 2.253 243 W HA 0.659 5.319 4.660 -0.001 0.000 0.348 243 W C -0.260 176.308 176.519 0.080 0.000 1.229 243 W CA -1.000 56.120 57.345 -0.375 0.000 1.335 243 W CB 0.312 29.749 29.460 -0.039 0.000 1.165 243 W HN 0.604 nan 8.180 nan 0.000 0.631 244 A N 1.493 124.594 122.820 0.469 0.000 2.507 244 A HA 0.265 4.584 4.320 -0.001 0.000 0.235 244 A C 0.219 177.999 177.584 0.326 0.000 1.070 244 A CA -0.217 52.069 52.037 0.416 0.000 0.768 244 A CB -0.232 19.029 19.000 0.436 0.000 1.011 244 A HN 0.612 nan 8.150 nan 0.000 0.502 245 S N 0.697 116.500 115.700 0.172 0.000 2.416 245 S HA 0.366 4.835 4.470 -0.001 0.000 0.302 245 S C -0.357 174.284 174.600 0.070 0.000 1.120 245 S CA -0.268 58.012 58.200 0.133 0.000 1.067 245 S CB -0.746 62.478 63.200 0.039 0.000 1.057 245 S HN 0.671 nan 8.310 nan 0.000 0.518 246 c N 2.417 121.041 118.600 0.040 0.000 2.889 246 c HA 0.725 5.294 4.570 -0.001 0.000 0.307 246 c C 0.657 174.635 174.090 -0.187 0.000 1.251 246 c CA -1.037 55.208 56.329 -0.140 0.000 1.593 246 c CB 1.591 43.904 42.510 -0.328 0.000 2.104 246 c HN 0.670 nan 8.230 nan 0.000 0.476 247 T N 0.768 115.172 114.554 -0.251 0.000 2.934 247 T HA 0.640 4.989 4.350 -0.001 0.000 0.283 247 T C -0.758 173.679 174.700 -0.439 0.000 1.005 247 T CA -0.183 61.778 62.100 -0.232 0.000 1.041 247 T CB 0.570 69.274 68.868 -0.273 0.000 1.042 247 T HN 0.367 nan 8.240 nan 0.000 0.505 248 F N 1.078 120.967 119.950 -0.101 0.000 2.422 248 F HA 0.483 5.009 4.527 -0.001 0.000 0.333 248 F C 0.807 176.652 175.800 0.075 0.000 1.095 248 F CA -0.883 57.138 58.000 0.034 0.000 1.038 248 F CB 1.229 40.214 39.000 -0.025 0.000 1.156 248 F HN 0.507 nan 8.300 nan 0.000 0.483 249 E N 2.363 122.733 120.200 0.283 0.000 2.216 249 E HA 0.127 4.477 4.350 -0.001 0.000 0.260 249 E C -1.142 175.483 176.600 0.043 0.000 0.880 249 E CA -0.574 55.908 56.400 0.137 0.000 0.765 249 E CB 1.219 31.003 29.700 0.141 0.000 1.174 249 E HN 0.696 nan 8.360 nan 0.000 0.417 250 E N 3.330 123.472 120.200 -0.097 0.000 2.299 250 E HA 0.140 4.489 4.350 -0.001 0.000 0.272 250 E C -0.918 175.521 176.600 -0.269 0.000 1.043 250 E CA -0.116 56.001 56.400 -0.472 0.000 0.895 250 E CB 0.903 30.411 29.700 -0.320 0.000 1.011 250 E HN 0.214 nan 8.360 nan 0.000 0.432 251 V N 8.208 127.945 119.914 -0.295 0.000 2.320 251 V HA 0.124 4.243 4.120 -0.001 0.000 0.257 251 V C -1.823 174.188 176.094 -0.138 0.000 0.996 251 V CA -1.174 61.041 62.300 -0.141 0.000 0.928 251 V CB 0.886 32.669 31.823 -0.068 0.000 1.169 251 V HN 0.675 nan 8.190 nan 0.000 0.475 252 P HA -0.256 nan 4.420 nan 0.000 0.219 252 P C 1.853 179.077 177.300 -0.126 0.000 1.153 252 P CA 2.174 65.203 63.100 -0.118 0.000 0.865 252 P CB 0.152 31.798 31.700 -0.090 0.000 0.788 253 S N -1.669 113.966 115.700 -0.108 0.000 2.474 253 S HA -0.066 4.403 4.470 -0.001 0.000 0.235 253 S C 1.796 176.309 174.600 -0.144 0.000 0.997 253 S CA 0.710 58.843 58.200 -0.112 0.000 0.949 253 S CB -1.443 61.709 63.200 -0.080 0.000 0.766 253 S HN 0.120 nan 8.310 nan 0.000 0.517 254 L N 1.223 122.358 121.223 -0.147 0.000 2.201 254 L HA 0.099 4.439 4.340 -0.001 0.000 0.212 254 L C 1.712 178.328 176.870 -0.423 0.000 1.105 254 L CA 0.463 55.201 54.840 -0.170 0.000 0.775 254 L CB -0.922 41.106 42.059 -0.052 0.000 0.913 254 L HN 0.385 nan 8.230 nan 0.000 0.440 255 A N 0.499 122.982 122.820 -0.562 0.000 2.498 255 A HA 0.403 4.723 4.320 -0.001 0.000 0.239 255 A C 0.190 177.395 177.584 -0.632 0.000 1.068 255 A CA 0.491 51.922 52.037 -1.011 0.000 0.766 255 A CB 0.295 18.959 19.000 -0.559 0.000 1.003 255 A HN 0.142 nan 8.150 nan 0.000 0.497 256 M N 0.000 119.219 119.600 -0.634 0.000 2.572 256 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 256 M CA 0.000 55.153 55.300 -0.244 0.000 0.988 256 M CB 0.000 32.502 32.600 -0.164 0.000 1.302 256 M HN 0.000 nan 8.290 nan 0.000 0.411